UCSF
ZINC Item Suppliers, Protomers, & Similar Substances

Analogs

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Popular Name: N-[[(2S)-1-(tetrahydropyran-4-ylmethyl)-2-piperidyl]methyl]ethanamine N-[[(2S)-1-(tetrahydropyran-4-yl…

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Physical Representations

Type pH range xlogP Des A‑Pol Apolar desolvation (kcal/mol) Des Pol Polar desolvation (kcal/mol) H Don H-bond donors H Acc H-bond acceptors Chg Net charge tPSA (Ų) MWT Molecular weight (g/mol) RB Rotatable bonds DL
Ref Reference (pH 7) 1.80 7.22 -114.76 3 3 2 30 242.407 5 ↓
Mid Mid (pH 6-8) 1.80 6.01 -33.22 2 3 1 26 241.399 5 ↓
Mid Mid (pH 6-8) 1.80 5.63 -36.13 2 3 1 29 241.399 5 ↓

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: N-[[(2R)-1-(tetrahydropyran-4-ylmethyl)-2-piperidyl]methyl]ethanamine N-[[(2R)-1-(tetrahydropyran-4-yl…

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Physical Representations

Type pH range xlogP Des A‑Pol Apolar desolvation (kcal/mol) Des Pol Polar desolvation (kcal/mol) H Don H-bond donors H Acc H-bond acceptors Chg Net charge tPSA (Ų) MWT Molecular weight (g/mol) RB Rotatable bonds DL
Ref Reference (pH 7) 1.80 7.26 -114.88 3 3 2 30 242.407 5 ↓
Mid Mid (pH 6-8) 1.80 5.96 -31.6 2 3 1 26 241.399 5 ↓
Mid Mid (pH 6-8) 1.80 5.53 -36.22 2 3 1 29 241.399 5 ↓

Analogs

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Popular Name: N-[[(2S)-1-(tetrahydropyran-4-ylmethyl)-2-piperidyl]methyl]propan-2-amine N-[[(2S)-1-(tetrahydropyran-4-yl…

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Physical Representations

Type pH range xlogP Des A‑Pol Apolar desolvation (kcal/mol) Des Pol Polar desolvation (kcal/mol) H Don H-bond donors H Acc H-bond acceptors Chg Net charge tPSA (Ų) MWT Molecular weight (g/mol) RB Rotatable bonds DL
Ref Reference (pH 7) 2.45 7.79 -113.28 3 3 2 30 256.434 5 ↓
Hi High (pH 8-9.5) 2.45 6.67 -33.48 2 3 1 26 255.426 5 ↓
Mid Mid (pH 6-8) 2.45 6.13 -34.79 2 3 1 29 255.426 5 ↓

Analogs

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Popular Name: N-[[(2R)-1-(tetrahydropyran-4-ylmethyl)-2-piperidyl]methyl]propan-2-amine N-[[(2R)-1-(tetrahydropyran-4-yl…

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Physical Representations

Type pH range xlogP Des A‑Pol Apolar desolvation (kcal/mol) Des Pol Polar desolvation (kcal/mol) H Don H-bond donors H Acc H-bond acceptors Chg Net charge tPSA (Ų) MWT Molecular weight (g/mol) RB Rotatable bonds DL
Ref Reference (pH 7) 2.45 7.77 -115.31 3 3 2 30 256.434 5 ↓
Hi High (pH 8-9.5) 2.45 6.56 -31.41 2 3 1 26 255.426 5 ↓
Mid Mid (pH 6-8) 2.45 4.53 -38.2 2 3 1 29 255.426 5 ↓

Analogs

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Popular Name: 2-methyl-N-[[(2S)-1-(tetrahydropyran-4-ylmethyl)-2-piperidyl]methyl]propan-2-amine 2-methyl-N-[[(2S)-1-(tetrahydrop…

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Physical Representations

Type pH range xlogP Des A‑Pol Apolar desolvation (kcal/mol) Des Pol Polar desolvation (kcal/mol) H Don H-bond donors H Acc H-bond acceptors Chg Net charge tPSA (Ų) MWT Molecular weight (g/mol) RB Rotatable bonds DL
Ref Reference (pH 7) 2.97 8.15 -111.67 3 3 2 30 270.461 5 ↓
Mid Mid (pH 6-8) 2.97 6.51 -32.9 2 3 1 29 269.453 5 ↓

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: 2-methyl-N-[[(2R)-1-(tetrahydropyran-4-ylmethyl)-2-piperidyl]methyl]propan-2-amine 2-methyl-N-[[(2R)-1-(tetrahydrop…

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Physical Representations

Type pH range xlogP Des A‑Pol Apolar desolvation (kcal/mol) Des Pol Polar desolvation (kcal/mol) H Don H-bond donors H Acc H-bond acceptors Chg Net charge tPSA (Ų) MWT Molecular weight (g/mol) RB Rotatable bonds DL
Ref Reference (pH 7) 2.97 8.13 -112.9 3 3 2 30 270.461 5 ↓
Mid Mid (pH 6-8) 2.97 6.19 -31.65 2 3 1 29 269.453 5 ↓

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: 2-methoxy-N-[[(2S)-1-(tetrahydropyran-4-ylmethyl)-2-piperidyl]methyl]ethanamine 2-methoxy-N-[[(2S)-1-(tetrahydro…

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Physical Representations

Type pH range xlogP Des A‑Pol Apolar desolvation (kcal/mol) Des Pol Polar desolvation (kcal/mol) H Don H-bond donors H Acc H-bond acceptors Chg Net charge tPSA (Ų) MWT Molecular weight (g/mol) RB Rotatable bonds DL
Ref Reference (pH 7) 1.41 5.17 -32.46 2 4 1 35 271.425 7 ↓
Hi High (pH 8-9.5) 1.41 4.77 -36.26 2 4 1 38 271.425 7 ↓
Mid Mid (pH 6-8) 1.41 6.38 -113.14 3 4 2 40 272.433 7 ↓

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: 2-methoxy-N-[[(2R)-1-(tetrahydropyran-4-ylmethyl)-2-piperidyl]methyl]ethanamine 2-methoxy-N-[[(2R)-1-(tetrahydro…

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Physical Representations

Type pH range xlogP Des A‑Pol Apolar desolvation (kcal/mol) Des Pol Polar desolvation (kcal/mol) H Don H-bond donors H Acc H-bond acceptors Chg Net charge tPSA (Ų) MWT Molecular weight (g/mol) RB Rotatable bonds DL
Ref Reference (pH 7) 1.41 5.11 -32.2 2 4 1 35 271.425 7 ↓
Hi High (pH 8-9.5) 1.41 4.67 -36.23 2 4 1 38 271.425 7 ↓
Mid Mid (pH 6-8) 1.41 6.4 -115.46 3 4 2 40 272.433 7 ↓

Analogs

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Popular Name: N-[[(3S)-1-(tetrahydropyran-4-ylmethyl)-3-piperidyl]methyl]propan-2-amine N-[[(3S)-1-(tetrahydropyran-4-yl…

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Physical Representations

Type pH range xlogP Des A‑Pol Apolar desolvation (kcal/mol) Des Pol Polar desolvation (kcal/mol) H Don H-bond donors H Acc H-bond acceptors Chg Net charge tPSA (Ų) MWT Molecular weight (g/mol) RB Rotatable bonds DL
Ref Reference (pH 7) 2.33 7.52 -102.15 3 3 2 30 256.434 5 ↓
Mid Mid (pH 6-8) 2.33 5.58 -37 2 3 1 29 255.426 5 ↓

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: N-[[(3R)-1-(tetrahydropyran-4-ylmethyl)-3-piperidyl]methyl]propan-2-amine N-[[(3R)-1-(tetrahydropyran-4-yl…

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Physical Representations

Type pH range xlogP Des A‑Pol Apolar desolvation (kcal/mol) Des Pol Polar desolvation (kcal/mol) H Don H-bond donors H Acc H-bond acceptors Chg Net charge tPSA (Ų) MWT Molecular weight (g/mol) RB Rotatable bonds DL
Ref Reference (pH 7) 2.33 7.52 -102.23 3 3 2 30 256.434 5 ↓
Mid Mid (pH 6-8) 2.33 5.52 -37.01 2 3 1 29 255.426 5 ↓

Analogs

44659203
44659203
44659205
44659205
44659207
44659207
44659209
44659209
44659211
44659211

Draw Identity 99% 90% 80% 70%

Popular Name: 2-methyl-N-[[(3S)-1-(tetrahydropyran-4-ylmethyl)-3-piperidyl]methyl]propan-2-amine 2-methyl-N-[[(3S)-1-(tetrahydrop…

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Physical Representations

Type pH range xlogP Des A‑Pol Apolar desolvation (kcal/mol) Des Pol Polar desolvation (kcal/mol) H Don H-bond donors H Acc H-bond acceptors Chg Net charge tPSA (Ų) MWT Molecular weight (g/mol) RB Rotatable bonds DL
Ref Reference (pH 7) 2.84 7.94 -101.65 3 3 2 30 270.461 5 ↓
Mid Mid (pH 6-8) 2.84 5.99 -35.71 2 3 1 29 269.453 5 ↓

Analogs

44659203
44659203
44659205
44659205
44659207
44659207
44659209
44659209
44659211
44659211

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Popular Name: 2-methyl-N-[[(3R)-1-(tetrahydropyran-4-ylmethyl)-3-piperidyl]methyl]propan-2-amine 2-methyl-N-[[(3R)-1-(tetrahydrop…

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Physical Representations

Type pH range xlogP Des A‑Pol Apolar desolvation (kcal/mol) Des Pol Polar desolvation (kcal/mol) H Don H-bond donors H Acc H-bond acceptors Chg Net charge tPSA (Ų) MWT Molecular weight (g/mol) RB Rotatable bonds DL
Ref Reference (pH 7) 2.84 7.94 -101.53 3 3 2 30 270.461 5 ↓
Mid Mid (pH 6-8) 2.84 5.94 -35.66 2 3 1 29 269.453 5 ↓

Analogs

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Popular Name: 2-methyl-N-[[(3S)-1-(tetrahydropyran-4-ylmethyl)-3-piperidyl]methyl]propan-1-amine 2-methyl-N-[[(3S)-1-(tetrahydrop…

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Physical Representations

Type pH range xlogP Des A‑Pol Apolar desolvation (kcal/mol) Des Pol Polar desolvation (kcal/mol) H Don H-bond donors H Acc H-bond acceptors Chg Net charge tPSA (Ų) MWT Molecular weight (g/mol) RB Rotatable bonds DL
Ref Reference (pH 7) 2.43 8.45 -105.51 3 3 2 30 270.461 6 ↓
Mid Mid (pH 6-8) 2.43 6.51 -39.2 2 3 1 29 269.453 6 ↓

Analogs

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Popular Name: 2-methyl-N-[[(3R)-1-(tetrahydropyran-4-ylmethyl)-3-piperidyl]methyl]propan-1-amine 2-methyl-N-[[(3R)-1-(tetrahydrop…

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Physical Representations

Type pH range xlogP Des A‑Pol Apolar desolvation (kcal/mol) Des Pol Polar desolvation (kcal/mol) H Don H-bond donors H Acc H-bond acceptors Chg Net charge tPSA (Ų) MWT Molecular weight (g/mol) RB Rotatable bonds DL
Ref Reference (pH 7) 2.43 8.45 -105.33 3 3 2 30 270.461 6 ↓
Mid Mid (pH 6-8) 2.43 6.44 -39.1 2 3 1 29 269.453 6 ↓

Analogs

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Popular Name: 2-methoxy-N-[[(3S)-1-(tetrahydropyran-4-ylmethyl)-3-piperidyl]methyl]ethanamine 2-methoxy-N-[[(3S)-1-(tetrahydro…

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Physical Representations

Type pH range xlogP Des A‑Pol Apolar desolvation (kcal/mol) Des Pol Polar desolvation (kcal/mol) H Don H-bond donors H Acc H-bond acceptors Chg Net charge tPSA (Ų) MWT Molecular weight (g/mol) RB Rotatable bonds DL
Ref Reference (pH 7) 1.29 6.14 -103.43 3 4 2 40 272.433 7 ↓
Mid Mid (pH 6-8) 1.29 4.2 -38.39 2 4 1 38 271.425 7 ↓
Mid Mid (pH 6-8) 1.29 4.79 -37.08 2 4 1 35 271.425 7 ↓

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: 2-methoxy-N-[[(3R)-1-(tetrahydropyran-4-ylmethyl)-3-piperidyl]methyl]ethanamine 2-methoxy-N-[[(3R)-1-(tetrahydro…

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Physical Representations

Type pH range xlogP Des A‑Pol Apolar desolvation (kcal/mol) Des Pol Polar desolvation (kcal/mol) H Don H-bond donors H Acc H-bond acceptors Chg Net charge tPSA (Ų) MWT Molecular weight (g/mol) RB Rotatable bonds DL
Ref Reference (pH 7) 1.29 6.14 -102.8 3 4 2 40 272.433 7 ↓
Mid Mid (pH 6-8) 1.29 4.13 -38.38 2 4 1 38 271.425 7 ↓
Mid Mid (pH 6-8) 1.29 4.92 -36.91 2 4 1 35 271.425 7 ↓

Analogs

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Popular Name: N-[[1-(tetrahydropyran-4-ylmethyl)-4-piperidyl]methyl]propan-2-amine N-[[1-(tetrahydropyran-4-ylmethy…

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Physical Representations

Type pH range xlogP Des A‑Pol Apolar desolvation (kcal/mol) Des Pol Polar desolvation (kcal/mol) H Don H-bond donors H Acc H-bond acceptors Chg Net charge tPSA (Ų) MWT Molecular weight (g/mol) RB Rotatable bonds DL
Ref Reference (pH 7) 2.33 7.55 -99.45 3 3 2 30 256.434 5 ↓

Analogs

44656977
44656977
44656980
44656980
44656986
44656986
44656990
44656990
44656999
44656999

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Popular Name: 2-methyl-N-[[1-(tetrahydropyran-4-ylmethyl)-4-piperidyl]methyl]propan-2-amine 2-methyl-N-[[1-(tetrahydropyran-…

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Physical Representations

Type pH range xlogP Des A‑Pol Apolar desolvation (kcal/mol) Des Pol Polar desolvation (kcal/mol) H Don H-bond donors H Acc H-bond acceptors Chg Net charge tPSA (Ų) MWT Molecular weight (g/mol) RB Rotatable bonds DL
Ref Reference (pH 7) 2.84 7.95 -98.85 3 3 2 30 270.461 5 ↓

Analogs

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Popular Name: 2-methoxy-N-[[1-(tetrahydropyran-4-ylmethyl)-4-piperidyl]methyl]ethanamine 2-methoxy-N-[[1-(tetrahydropyran…

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Physical Representations

Type pH range xlogP Des A‑Pol Apolar desolvation (kcal/mol) Des Pol Polar desolvation (kcal/mol) H Don H-bond donors H Acc H-bond acceptors Chg Net charge tPSA (Ų) MWT Molecular weight (g/mol) RB Rotatable bonds DL
Ref Reference (pH 7) 1.29 6.15 -99.36 3 4 2 40 272.433 7 ↓
Hi High (pH 8-9.5) 1.29 4.8 -37.11 2 4 1 35 271.425 7 ↓

Analogs

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Popular Name: 4-methyl-1-(tetrahydropyran-4-ylmethyl)piperidine-4-carboxylic 4-methyl-1-(tetrahydropyran-4-yl…

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Physical Representations

Type pH range xlogP Des A‑Pol Apolar desolvation (kcal/mol) Des Pol Polar desolvation (kcal/mol) H Don H-bond donors H Acc H-bond acceptors Chg Net charge tPSA (Ų) MWT Molecular weight (g/mol) RB Rotatable bonds DL
Ref Reference (pH 7) 1.36 7.11 -59.82 1 4 0 54 241.331 3 ↓

Analogs

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Popular Name: 4-ethyl-1-(tetrahydropyran-4-ylmethyl)piperidine-4-carboxylic 4-ethyl-1-(tetrahydropyran-4-ylm…

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Physical Representations

Type pH range xlogP Des A‑Pol Apolar desolvation (kcal/mol) Des Pol Polar desolvation (kcal/mol) H Don H-bond donors H Acc H-bond acceptors Chg Net charge tPSA (Ų) MWT Molecular weight (g/mol) RB Rotatable bonds DL
Ref Reference (pH 7) 1.70 7.65 -44.25 1 4 0 54 255.358 4 ↓

Analogs

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Popular Name: 4-propyl-1-(tetrahydropyran-4-ylmethyl)piperidine-4-carboxylic 4-propyl-1-(tetrahydropyran-4-yl…

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Physical Representations

Type pH range xlogP Des A‑Pol Apolar desolvation (kcal/mol) Des Pol Polar desolvation (kcal/mol) H Don H-bond donors H Acc H-bond acceptors Chg Net charge tPSA (Ų) MWT Molecular weight (g/mol) RB Rotatable bonds DL
Ref Reference (pH 7) 2.26 8.42 -44.19 1 4 0 54 269.385 5 ↓

Analogs

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Popular Name: (3S)-3-methyl-1-(tetrahydropyran-4-ylmethyl)piperidine-3-carboxylic (3S)-3-methyl-1-(tetrahydropyran…

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Physical Representations

Type pH range xlogP Des A‑Pol Apolar desolvation (kcal/mol) Des Pol Polar desolvation (kcal/mol) H Don H-bond donors H Acc H-bond acceptors Chg Net charge tPSA (Ų) MWT Molecular weight (g/mol) RB Rotatable bonds DL
Ref Reference (pH 7) 1.36 7.29 -50.66 1 4 0 54 241.331 3 ↓

Analogs

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Popular Name: (3R)-3-methyl-1-(tetrahydropyran-4-ylmethyl)piperidine-3-carboxylic (3R)-3-methyl-1-(tetrahydropyran…

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Physical Representations

Type pH range xlogP Des A‑Pol Apolar desolvation (kcal/mol) Des Pol Polar desolvation (kcal/mol) H Don H-bond donors H Acc H-bond acceptors Chg Net charge tPSA (Ų) MWT Molecular weight (g/mol) RB Rotatable bonds DL
Ref Reference (pH 7) 1.36 7.26 -52.14 1 4 0 54 241.331 3 ↓

Analogs

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Popular Name: (3S)-3-ethyl-1-(tetrahydropyran-4-ylmethyl)piperidine-3-carboxylic (3S)-3-ethyl-1-(tetrahydropyran-…

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Physical Representations

Type pH range xlogP Des A‑Pol Apolar desolvation (kcal/mol) Des Pol Polar desolvation (kcal/mol) H Don H-bond donors H Acc H-bond acceptors Chg Net charge tPSA (Ų) MWT Molecular weight (g/mol) RB Rotatable bonds DL
Ref Reference (pH 7) 1.70 7.82 -37.94 1 4 0 54 255.358 4 ↓

Analogs

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Popular Name: (3R)-3-ethyl-1-(tetrahydropyran-4-ylmethyl)piperidine-3-carboxylic (3R)-3-ethyl-1-(tetrahydropyran-…

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Physical Representations

Type pH range xlogP Des A‑Pol Apolar desolvation (kcal/mol) Des Pol Polar desolvation (kcal/mol) H Don H-bond donors H Acc H-bond acceptors Chg Net charge tPSA (Ų) MWT Molecular weight (g/mol) RB Rotatable bonds DL
Ref Reference (pH 7) 1.70 7.71 -48.99 1 4 0 54 255.358 4 ↓

Analogs

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Popular Name: (3S)-3-propyl-1-(tetrahydropyran-4-ylmethyl)piperidine-3-carboxylic (3S)-3-propyl-1-(tetrahydropyran…

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Physical Representations

Type pH range xlogP Des A‑Pol Apolar desolvation (kcal/mol) Des Pol Polar desolvation (kcal/mol) H Don H-bond donors H Acc H-bond acceptors Chg Net charge tPSA (Ų) MWT Molecular weight (g/mol) RB Rotatable bonds DL
Ref Reference (pH 7) 2.26 8.58 -37.8 1 4 0 54 269.385 5 ↓

Analogs

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Popular Name: (3R)-3-propyl-1-(tetrahydropyran-4-ylmethyl)piperidine-3-carboxylic (3R)-3-propyl-1-(tetrahydropyran…

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Physical Representations

Type pH range xlogP Des A‑Pol Apolar desolvation (kcal/mol) Des Pol Polar desolvation (kcal/mol) H Don H-bond donors H Acc H-bond acceptors Chg Net charge tPSA (Ų) MWT Molecular weight (g/mol) RB Rotatable bonds DL
Ref Reference (pH 7) 2.26 8.66 -38.77 1 4 0 54 269.385 5 ↓

Analogs

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Popular Name: (2R)-2-(4-ethyl-4-methyl-1-piperidyl)-2-tetrahydropyran-4-yl-ethanamine (2R)-2-(4-ethyl-4-methyl-1-piper…

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Physical Representations

Type pH range xlogP Des A‑Pol Apolar desolvation (kcal/mol) Des Pol Polar desolvation (kcal/mol) H Don H-bond donors H Acc H-bond acceptors Chg Net charge tPSA (Ų) MWT Molecular weight (g/mol) RB Rotatable bonds DL
Ref Reference (pH 7) 1.79 5.4 -122.81 4 3 2 41 256.434 4 ↓
Hi High (pH 8-9.5) 1.79 3.38 -44.26 3 3 1 40 255.426 4 ↓
Mid Mid (pH 6-8) 1.79 5.48 -34.89 3 3 1 40 255.426 4 ↓

Analogs

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Popular Name: (2S)-2-(4-ethyl-4-methyl-1-piperidyl)-2-tetrahydropyran-4-yl-ethanamine (2S)-2-(4-ethyl-4-methyl-1-piper…

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Physical Representations

Type pH range xlogP Des A‑Pol Apolar desolvation (kcal/mol) Des Pol Polar desolvation (kcal/mol) H Don H-bond donors H Acc H-bond acceptors Chg Net charge tPSA (Ų) MWT Molecular weight (g/mol) RB Rotatable bonds DL
Ref Reference (pH 7) 1.79 4.99 -129.78 4 3 2 41 256.434 4 ↓
Hi High (pH 8-9.5) 1.79 3.36 -43.76 3 3 1 40 255.426 4 ↓
Mid Mid (pH 6-8) 1.79 5.45 -31.83 3 3 1 40 255.426 4 ↓

Analogs

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Popular Name: (2R)-2-(4,4-diethyl-1-piperidyl)-2-tetrahydropyran-4-yl-ethanamine (2R)-2-(4,4-diethyl-1-piperidyl)…

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Physical Representations

Type pH range xlogP Des A‑Pol Apolar desolvation (kcal/mol) Des Pol Polar desolvation (kcal/mol) H Don H-bond donors H Acc H-bond acceptors Chg Net charge tPSA (Ų) MWT Molecular weight (g/mol) RB Rotatable bonds DL
Ref Reference (pH 7) 2.12 5.9 -123.69 4 3 2 41 270.461 5 ↓
Hi High (pH 8-9.5) 2.12 3.9 -44.12 3 3 1 40 269.453 5 ↓
Mid Mid (pH 6-8) 2.12 5.98 -32.29 3 3 1 40 269.453 5 ↓

Analogs

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Popular Name: (2S)-2-(4,4-diethyl-1-piperidyl)-2-tetrahydropyran-4-yl-ethanamine (2S)-2-(4,4-diethyl-1-piperidyl)…

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Physical Representations

Type pH range xlogP Des A‑Pol Apolar desolvation (kcal/mol) Des Pol Polar desolvation (kcal/mol) H Don H-bond donors H Acc H-bond acceptors Chg Net charge tPSA (Ų) MWT Molecular weight (g/mol) RB Rotatable bonds DL
Ref Reference (pH 7) 2.12 5.49 -130.86 4 3 2 41 270.461 5 ↓
Hi High (pH 8-9.5) 2.12 3.84 -43.82 3 3 1 40 269.453 5 ↓
Mid Mid (pH 6-8) 2.12 5.13 -32.88 3 3 1 40 269.453 5 ↓

Analogs

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Popular Name: 4-[(4-ethyl-4-methyl-1-piperidyl)methyl]tetrahydropyran-4-carbaldehyde 4-[(4-ethyl-4-methyl-1-piperidyl…

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Physical Representations

Type pH range xlogP Des A‑Pol Apolar desolvation (kcal/mol) Des Pol Polar desolvation (kcal/mol) H Don H-bond donors H Acc H-bond acceptors Chg Net charge tPSA (Ų) MWT Molecular weight (g/mol) RB Rotatable bonds DL
Ref Reference (pH 7) 2.52 7.19 -41.65 1 3 1 31 254.394 4 ↓
Hi High (pH 8-9.5) 2.52 5.52 -5.27 0 3 0 30 253.386 4 ↓

Analogs

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Popular Name: 4-[(4,4-diethyl-1-piperidyl)methyl]tetrahydropyran-4-carbaldehyde 4-[(4,4-diethyl-1-piperidyl)meth…

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Physical Representations

Type pH range xlogP Des A‑Pol Apolar desolvation (kcal/mol) Des Pol Polar desolvation (kcal/mol) H Don H-bond donors H Acc H-bond acceptors Chg Net charge tPSA (Ų) MWT Molecular weight (g/mol) RB Rotatable bonds DL
Ref Reference (pH 7) 2.85 7.68 -42.26 1 3 1 31 268.421 5 ↓
Hi High (pH 8-9.5) 2.85 5.99 -5.12 0 3 0 30 267.413 5 ↓

Analogs

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Popular Name: N-[[4-[(4-ethyl-4-methyl-1-piperidyl)methyl]tetrahydropyran-4-yl]methyl]ethanamine N-[[4-[(4-ethyl-4-methyl-1-piper…

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Physical Representations

Type pH range xlogP Des A‑Pol Apolar desolvation (kcal/mol) Des Pol Polar desolvation (kcal/mol) H Don H-bond donors H Acc H-bond acceptors Chg Net charge tPSA (Ų) MWT Molecular weight (g/mol) RB Rotatable bonds DL
Ref Reference (pH 7) 2.51 8.05 -117.28 3 3 2 30 284.488 6 ↓
Hi High (pH 8-9.5) 2.51 6.97 -36.42 2 3 1 26 283.48 6 ↓
Mid Mid (pH 6-8) 2.51 6.23 -38.42 2 3 1 29 283.48 6 ↓

Analogs

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Popular Name: N-[[4-[(4-ethyl-4-methyl-1-piperidyl)methyl]tetrahydropyran-4-yl]methyl]propan-1-amine N-[[4-[(4-ethyl-4-methyl-1-piper…

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Physical Representations

Type pH range xlogP Des A‑Pol Apolar desolvation (kcal/mol) Des Pol Polar desolvation (kcal/mol) H Don H-bond donors H Acc H-bond acceptors Chg Net charge tPSA (Ų) MWT Molecular weight (g/mol) RB Rotatable bonds DL
Ref Reference (pH 7) 3.01 8.83 -119.85 3 3 2 30 298.515 7 ↓
Hi High (pH 8-9.5) 3.01 7.76 -36.55 2 3 1 26 297.507 7 ↓
Mid Mid (pH 6-8) 3.01 8.87 -35.33 2 3 1 29 297.507 7 ↓

Analogs

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Popular Name: N-[[4-[(4-ethyl-4-methyl-1-piperidyl)methyl]tetrahydropyran-4-yl]methyl]propan-2-amine N-[[4-[(4-ethyl-4-methyl-1-piper…

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Physical Representations

Type pH range xlogP Des A‑Pol Apolar desolvation (kcal/mol) Des Pol Polar desolvation (kcal/mol) H Don H-bond donors H Acc H-bond acceptors Chg Net charge tPSA (Ų) MWT Molecular weight (g/mol) RB Rotatable bonds DL
Ref Reference (pH 7) 3.15 8.57 -116.59 3 3 2 30 298.515 6 ↓
Mid Mid (pH 6-8) 3.15 6.76 -37.01 2 3 1 29 297.507 6 ↓

Analogs

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Popular Name: [4-[(4-ethyl-4-methyl-1-piperidyl)methyl]tetrahydropyran-4-yl]methanamine [4-[(4-ethyl-4-methyl-1-piperidy…

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Physical Representations

Type pH range xlogP Des A‑Pol Apolar desolvation (kcal/mol) Des Pol Polar desolvation (kcal/mol) H Don H-bond donors H Acc H-bond acceptors Chg Net charge tPSA (Ų) MWT Molecular weight (g/mol) RB Rotatable bonds DL
Ref Reference (pH 7) 1.50 5.24 -116.11 4 3 2 41 256.434 4 ↓
Mid Mid (pH 6-8) 1.50 4.88 -35.87 3 3 1 40 255.426 4 ↓
Mid Mid (pH 6-8) 1.50 3.57 -45.16 3 3 1 40 255.426 4 ↓

Analogs

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Popular Name: 1-[4-[(4-ethyl-4-methyl-1-piperidyl)methyl]tetrahydropyran-4-yl]-N-methyl-methanamine 1-[4-[(4-ethyl-4-methyl-1-piperi…

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Physical Representations

Type pH range xlogP Des A‑Pol Apolar desolvation (kcal/mol) Des Pol Polar desolvation (kcal/mol) H Don H-bond donors H Acc H-bond acceptors Chg Net charge tPSA (Ų) MWT Molecular weight (g/mol) RB Rotatable bonds DL
Ref Reference (pH 7) 2.48 7.2 -117.52 3 3 2 30 270.461 5 ↓
Mid Mid (pH 6-8) 2.48 5.38 -39.82 2 3 1 29 269.453 5 ↓
Mid Mid (pH 6-8) 2.48 6.04 -36.28 2 3 1 26 269.453 5 ↓

Analogs

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Popular Name: N-[[4-[(4,4-diethyl-1-piperidyl)methyl]tetrahydropyran-4-yl]methyl]ethanamine N-[[4-[(4,4-diethyl-1-piperidyl)…

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Physical Representations

Type pH range xlogP Des A‑Pol Apolar desolvation (kcal/mol) Des Pol Polar desolvation (kcal/mol) H Don H-bond donors H Acc H-bond acceptors Chg Net charge tPSA (Ų) MWT Molecular weight (g/mol) RB Rotatable bonds DL
Ref Reference (pH 7) 2.84 8.55 -111.38 3 3 2 30 298.515 7 ↓
Hi High (pH 8-9.5) 2.84 7.33 -36.38 2 3 1 26 297.507 7 ↓
Mid Mid (pH 6-8) 2.84 6.96 -38.42 2 3 1 29 297.507 7 ↓

Analogs

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Popular Name: [4-[(4,4-diethyl-1-piperidyl)methyl]tetrahydropyran-4-yl]methanamine [4-[(4,4-diethyl-1-piperidyl)met…

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Physical Representations

Type pH range xlogP Des A‑Pol Apolar desolvation (kcal/mol) Des Pol Polar desolvation (kcal/mol) H Don H-bond donors H Acc H-bond acceptors Chg Net charge tPSA (Ų) MWT Molecular weight (g/mol) RB Rotatable bonds DL
Ref Reference (pH 7) 1.84 5.82 -116.34 4 3 2 41 270.461 5 ↓
Mid Mid (pH 6-8) 1.84 5.53 -36.47 3 3 1 40 269.453 5 ↓
Mid Mid (pH 6-8) 1.84 4.08 -44.86 3 3 1 40 269.453 5 ↓

Analogs

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Popular Name: 1-[4-[(4,4-diethyl-1-piperidyl)methyl]tetrahydropyran-4-yl]-N-methyl-methanamine 1-[4-[(4,4-diethyl-1-piperidyl)m…

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Physical Representations

Type pH range xlogP Des A‑Pol Apolar desolvation (kcal/mol) Des Pol Polar desolvation (kcal/mol) H Don H-bond donors H Acc H-bond acceptors Chg Net charge tPSA (Ų) MWT Molecular weight (g/mol) RB Rotatable bonds DL
Ref Reference (pH 7) 2.82 7.68 -110.33 3 3 2 30 284.488 6 ↓
Mid Mid (pH 6-8) 2.82 6.09 -39.39 2 3 1 29 283.48 6 ↓
Mid Mid (pH 6-8) 2.82 6.43 -36.2 2 3 1 26 283.48 6 ↓

Analogs

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Popular Name: 4-[(4-ethyl-4-methyl-1-piperidyl)methyl]tetrahydropyran-4-carboxylic 4-[(4-ethyl-4-methyl-1-piperidyl…

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Physical Representations

Type pH range xlogP Des A‑Pol Apolar desolvation (kcal/mol) Des Pol Polar desolvation (kcal/mol) H Don H-bond donors H Acc H-bond acceptors Chg Net charge tPSA (Ų) MWT Molecular weight (g/mol) RB Rotatable bonds DL
Ref Reference (pH 7) 1.94 7.85 -36.77 1 4 0 54 269.385 4 ↓

Analogs

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Popular Name: 4-[(4,4-diethyl-1-piperidyl)methyl]tetrahydropyran-4-carboxylic 4-[(4,4-diethyl-1-piperidyl)meth…

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Physical Representations

Type pH range xlogP Des A‑Pol Apolar desolvation (kcal/mol) Des Pol Polar desolvation (kcal/mol) H Don H-bond donors H Acc H-bond acceptors Chg Net charge tPSA (Ų) MWT Molecular weight (g/mol) RB Rotatable bonds DL
Ref Reference (pH 7) 2.28 8.23 -39.22 1 4 0 54 283.412 5 ↓

Analogs

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Popular Name: [4-[(4-ethyl-4-methyl-1-piperidyl)methyl]tetrahydropyran-4-yl]methanol [4-[(4-ethyl-4-methyl-1-piperidy…

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Physical Representations

Type pH range xlogP Des A‑Pol Apolar desolvation (kcal/mol) Des Pol Polar desolvation (kcal/mol) H Don H-bond donors H Acc H-bond acceptors Chg Net charge tPSA (Ų) MWT Molecular weight (g/mol) RB Rotatable bonds DL
Ref Reference (pH 7) 2.06 4.65 -34.28 2 3 1 34 256.41 4 ↓

Analogs

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Popular Name: [4-[(4,4-diethyl-1-piperidyl)methyl]tetrahydropyran-4-yl]methanol [4-[(4,4-diethyl-1-piperidyl)met…

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Physical Representations

Type pH range xlogP Des A‑Pol Apolar desolvation (kcal/mol) Des Pol Polar desolvation (kcal/mol) H Don H-bond donors H Acc H-bond acceptors Chg Net charge tPSA (Ų) MWT Molecular weight (g/mol) RB Rotatable bonds DL
Ref Reference (pH 7) 2.40 5.24 -39.69 2 3 1 34 270.437 5 ↓

Analogs

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Popular Name: (3R,4R)-4-methyl-1-(tetrahydropyran-4-ylmethyl)piperidin-3-amine (3R,4R)-4-methyl-1-(tetrahydropy…

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Physical Representations

Type pH range xlogP Des A‑Pol Apolar desolvation (kcal/mol) Des Pol Polar desolvation (kcal/mol) H Don H-bond donors H Acc H-bond acceptors Chg Net charge tPSA (Ų) MWT Molecular weight (g/mol) RB Rotatable bonds DL
Ref Reference (pH 7) 0.84 4.54 -119.69 4 3 2 41 214.353 2 ↓
Hi High (pH 8-9.5) 0.84 2.77 -39.9 3 3 1 40 213.345 2 ↓
Mid Mid (pH 6-8) 0.84 4.18 -33.07 3 3 1 40 213.345 2 ↓

Analogs

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Popular Name: (3R,4S)-4-methyl-1-(tetrahydropyran-4-ylmethyl)piperidin-3-amine (3R,4S)-4-methyl-1-(tetrahydropy…

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Physical Representations

Type pH range xlogP Des A‑Pol Apolar desolvation (kcal/mol) Des Pol Polar desolvation (kcal/mol) H Don H-bond donors H Acc H-bond acceptors Chg Net charge tPSA (Ų) MWT Molecular weight (g/mol) RB Rotatable bonds DL
Ref Reference (pH 7) 0.84 4.15 -116.56 4 3 2 41 214.353 2 ↓
Hi High (pH 8-9.5) 0.84 2.21 -42.38 3 3 1 40 213.345 2 ↓
Mid Mid (pH 6-8) 0.84 3.86 -35.47 3 3 1 40 213.345 2 ↓

Analogs

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Popular Name: N-methyl-2-[1-(tetrahydropyran-4-ylmethyl)-4-piperidyl]ethanamine N-methyl-2-[1-(tetrahydropyran-4…

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Physical Representations

Type pH range xlogP Des A‑Pol Apolar desolvation (kcal/mol) Des Pol Polar desolvation (kcal/mol) H Don H-bond donors H Acc H-bond acceptors Chg Net charge tPSA (Ų) MWT Molecular weight (g/mol) RB Rotatable bonds DL
Ref Reference (pH 7) 2.11 6.79 -92.69 3 3 2 30 242.407 5 ↓

Analogs

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Popular Name: N-methyl-2-[(2S)-1-(tetrahydropyran-4-ylmethyl)-2-piperidyl]ethanamine N-methyl-2-[(2S)-1-(tetrahydropy…

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Physical Representations

Type pH range xlogP Des A‑Pol Apolar desolvation (kcal/mol) Des Pol Polar desolvation (kcal/mol) H Don H-bond donors H Acc H-bond acceptors Chg Net charge tPSA (Ų) MWT Molecular weight (g/mol) RB Rotatable bonds DL
Ref Reference (pH 7) 2.05 6.6 -103.97 3 3 2 30 242.407 5 ↓
Hi High (pH 8-9.5) 2.05 5.15 -34.79 2 3 1 26 241.399 5 ↓
Mid Mid (pH 6-8) 2.05 4.67 -39.89 2 3 1 29 241.399 5 ↓

Parameters Provided:

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filter.purchasability = annotated
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Structural Results Found: (before additional filtering)

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SELECT DISTINCT(ci.sub_id_fk) AS sub_id FROM catalog_item AS ci INNER JOIN catalog AS c ON ci.cat_id_fk=c.cat_id INNER JOIN hasring AS hr ON ci.sub_id_fk=hr.sub_id_fk INNER JOIN rings AS r ON hr.rings_fk=r.rings_id  WHERE r.rings_id = 105404 AND c.free = 1 AND c.purchasable = 0    LIMIT 50

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