UCSF
ZINC Item Suppliers, Protomers, & Similar Substances

Analogs

19093308
19093308

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Popular Name: 2-(4-amino-1-piperidyl)-N-cyclopropyl-N-ethyl-acetamide 2-(4-amino-1-piperidyl)-N-cyclop…

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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) -0.30 2.23 -45.75 3 4 1 51 226.344 4 ↓
Lo Low (pH 4.5-6) -0.30 4.52 -106.89 4 4 2 52 227.352 4 ↓

Analogs

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Popular Name: tert-butyl tert-butyl

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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) 1.13 6.01 -42.71 3 8 1 92 397.54 10 ↓
Mid Mid (pH 6-8) 1.13 3.7 -13.9 2 8 0 91 396.532 10 ↓

Analogs

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Popular Name: tert-butyl tert-butyl

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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) 1.13 5.98 -42.65 3 8 1 92 397.54 10 ↓
Mid Mid (pH 6-8) 1.13 3.71 -13.89 2 8 0 91 396.532 10 ↓

Analogs

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Popular Name: tert-butyl tert-butyl

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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) 1.01 3.49 -43.46 4 8 1 101 369.486 9 ↓
Mid Mid (pH 6-8) 1.01 1.32 -13.72 3 8 0 100 368.478 9 ↓

Analogs

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Popular Name: tert-butyl tert-butyl

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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) 1.01 3.49 -43.51 4 8 1 101 369.486 9 ↓
Mid Mid (pH 6-8) 1.01 1.32 -13.72 3 8 0 100 368.478 9 ↓

Analogs

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Popular Name: N-cyclopropyl-2-[(3S)-3-ethyl-1-piperidyl]-N-methyl-acetamide N-cyclopropyl-2-[(3S)-3-ethyl-1-…

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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) 1.71 7.67 -36.54 1 3 1 25 225.356 4 ↓
Hi High (pH 8-9.5) 1.71 5.48 -7.68 0 3 0 24 224.348 4 ↓

Analogs

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Popular Name: ethyl ethyl

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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 2.96 -13.84 1 6 0 62 283.372 6 ↓
Mid Mid (pH 6-8) 2.48 5.13 -47.13 2 6 1 63 284.38 6 ↓

Analogs

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Popular Name: ethyl ethyl

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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 2.96 -13.87 1 6 0 62 283.372 6 ↓
Mid Mid (pH 6-8) 2.48 5.13 -47.21 2 6 1 63 284.38 6 ↓

Analogs

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Popular Name: 2-[(3R)-3-acetamido-1-piperidyl]-N-cyclopropyl-N-methyl-acetamide 2-[(3R)-3-acetamido-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) -0.40 4.74 -48.09 2 5 1 54 254.354 4 ↓
Mid Mid (pH 6-8) -0.40 2.58 -16.42 1 5 0 53 253.346 4 ↓

Analogs

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Popular Name: 2-[(3S)-3-acetamido-1-piperidyl]-N-cyclopropyl-N-methyl-acetamide 2-[(3S)-3-acetamido-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) -0.40 4.74 -48.14 2 5 1 54 254.354 4 ↓
Mid Mid (pH 6-8) -0.40 2.58 -16.44 1 5 0 53 253.346 4 ↓

Analogs

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Popular Name: 1-[2-[cyclopropyl(methyl)amino]-2-oxo-ethyl]-4-methyl-piperidine-4-carboxylic 1-[2-[cyclopropyl(methyl)amino]-…

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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) 0.32 7.24 -64.79 1 5 0 65 254.33 4 ↓
Hi High (pH 8-9.5) 0.32 5.06 -56.77 0 5 -1 64 253.322 4 ↓

Analogs

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Popular Name: 1-[(1S)-2-(cyclopropylamino)-1-methyl-2-oxo-ethyl]-4-methyl-piperidine-4-carboxylic 1-[(1S)-2-(cyclopropylamino)-1-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) 0.41 5.98 -60.05 2 5 0 74 254.33 4 ↓
Hi High (pH 8-9.5) 0.41 3.82 -56.13 1 5 -1 72 253.322 4 ↓

Analogs

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Popular Name: 1-[(1R)-2-(cyclopropylamino)-1-methyl-2-oxo-ethyl]-4-methyl-piperidine-4-carboxylic 1-[(1R)-2-(cyclopropylamino)-1-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) 0.41 6 -60.4 2 5 0 74 254.33 4 ↓
Hi High (pH 8-9.5) 0.41 3.78 -55.61 1 5 -1 72 253.322 4 ↓

Analogs

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Popular Name: 1-[2-[cyclopropyl(ethyl)amino]-2-oxo-ethyl]-4-methyl-piperidine-4-carboxylic 1-[2-[cyclopropyl(ethyl)amino]-2…

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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) 0.70 8.09 -63.67 1 5 0 65 268.357 5 ↓
Hi High (pH 8-9.5) 0.70 5.81 -56.38 0 5 -1 64 267.349 5 ↓

Analogs

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Popular Name: 1-[2-(cyclopropylamino)-2-oxo-ethyl]-4-methyl-piperidine-4-carboxylic 1-[2-(cyclopropylamino)-2-oxo-et…

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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) 0.58 5.58 -64.99 2 5 0 74 240.303 4 ↓
Hi High (pH 8-9.5) 0.58 3.42 -55.97 1 5 -1 72 239.295 4 ↓

Analogs

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Popular Name: 1-[2-[cyclopropyl(methyl)amino]-2-oxo-ethyl]-4-ethyl-piperidine-4-carboxylic 1-[2-[cyclopropyl(methyl)amino]-…

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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) 0.66 7.72 -64.14 1 5 0 65 268.357 5 ↓
Hi High (pH 8-9.5) 0.66 5.54 -56.21 0 5 -1 64 267.349 5 ↓

Analogs

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Popular Name: 1-[(1S)-2-(cyclopropylamino)-1-methyl-2-oxo-ethyl]-4-ethyl-piperidine-4-carboxylic 1-[(1S)-2-(cyclopropylamino)-1-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) 0.74 6.52 -39.19 2 5 0 74 268.357 5 ↓
Hi High (pH 8-9.5) 0.74 4.32 -47.8 1 5 -1 72 267.349 5 ↓

Analogs

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Popular Name: 1-[(1R)-2-(cyclopropylamino)-1-methyl-2-oxo-ethyl]-4-ethyl-piperidine-4-carboxylic 1-[(1R)-2-(cyclopropylamino)-1-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) 0.74 6.46 -59.44 2 5 0 74 268.357 5 ↓
Hi High (pH 8-9.5) 0.74 4.26 -55.27 1 5 -1 72 267.349 5 ↓

Analogs

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Popular Name: 1-[2-[cyclopropyl(ethyl)amino]-2-oxo-ethyl]-4-ethyl-piperidine-4-carboxylic 1-[2-[cyclopropyl(ethyl)amino]-2…

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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) 1.03 8.62 -63.16 1 5 0 65 282.384 6 ↓
Hi High (pH 8-9.5) 1.03 6.34 -55.55 0 5 -1 64 281.376 6 ↓

Analogs

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Popular Name: 1-[2-(cyclopropylamino)-2-oxo-ethyl]-4-ethyl-piperidine-4-carboxylic 1-[2-(cyclopropylamino)-2-oxo-et…

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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) 0.91 6.07 -64.42 2 5 0 74 254.33 5 ↓
Hi High (pH 8-9.5) 0.91 3.91 -55.44 1 5 -1 72 253.322 5 ↓

Analogs

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Popular Name: 1-[2-[cyclopropyl(methyl)amino]-2-oxo-ethyl]-4-propyl-piperidine-4-carboxylic 1-[2-[cyclopropyl(methyl)amino]-…

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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) 1.22 8.48 -64.59 1 5 0 65 282.384 6 ↓
Hi High (pH 8-9.5) 1.22 6.3 -56.87 0 5 -1 64 281.376 6 ↓

Analogs

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Popular Name: 1-[(1S)-2-(cyclopropylamino)-1-methyl-2-oxo-ethyl]-4-propyl-piperidine-4-carboxylic 1-[(1S)-2-(cyclopropylamino)-1-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) 1.30 7.29 -39.25 2 5 0 74 282.384 6 ↓
Hi High (pH 8-9.5) 1.30 5.08 -48.25 1 5 -1 72 281.376 6 ↓

Analogs

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Popular Name: 1-[(1R)-2-(cyclopropylamino)-1-methyl-2-oxo-ethyl]-4-propyl-piperidine-4-carboxylic 1-[(1R)-2-(cyclopropylamino)-1-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) 1.30 7.29 -38.61 2 5 0 74 282.384 6 ↓
Hi High (pH 8-9.5) 1.30 5.05 -49.43 1 5 -1 72 281.376 6 ↓

Analogs

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Popular Name: 1-[2-[cyclopropyl(ethyl)amino]-2-oxo-ethyl]-4-propyl-piperidine-4-carboxylic 1-[2-[cyclopropyl(ethyl)amino]-2…

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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) 1.59 9.38 -63.67 1 5 0 65 296.411 7 ↓

Analogs

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Popular Name: 1-[2-(cyclopropylamino)-2-oxo-ethyl]-4-propyl-piperidine-4-carboxylic 1-[2-(cyclopropylamino)-2-oxo-et…

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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) 1.47 6.83 -64.9 2 5 0 74 268.357 6 ↓
Hi High (pH 8-9.5) 1.47 4.67 -56.01 1 5 -1 72 267.349 6 ↓

Analogs

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Popular Name: (3S)-1-[2-[cyclopropyl(methyl)amino]-2-oxo-ethyl]-3-methyl-piperidine-3-carboxylic (3S)-1-[2-[cyclopropyl(methyl)am…

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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) 0.32 7.44 -46.87 1 5 0 65 254.33 4 ↓
Hi High (pH 8-9.5) 0.32 5.63 -48.46 0 5 -1 64 253.322 4 ↓

Analogs

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Popular Name: (3R)-1-[2-[cyclopropyl(methyl)amino]-2-oxo-ethyl]-3-methyl-piperidine-3-carboxylic (3R)-1-[2-[cyclopropyl(methyl)am…

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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) 0.32 7.41 -46.18 1 5 0 65 254.33 4 ↓
Hi High (pH 8-9.5) 0.32 5.6 -48.1 0 5 -1 64 253.322 4 ↓

Analogs

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Popular Name: (3R)-1-[(1S)-2-(cyclopropylamino)-1-methyl-2-oxo-ethyl]-3-methyl-piperidine-3-carboxylic (3R)-1-[(1S)-2-(cyclopropylamino…

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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) 0.41 6.17 -55.85 2 5 0 74 254.33 4 ↓
Hi High (pH 8-9.5) 0.41 4.37 -48.19 1 5 -1 72 253.322 4 ↓

Analogs

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Popular Name: (3R)-1-[(1R)-2-(cyclopropylamino)-1-methyl-2-oxo-ethyl]-3-methyl-piperidine-3-carboxylic (3R)-1-[(1R)-2-(cyclopropylamino…

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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) 0.41 6.17 -44.74 2 5 0 74 254.33 4 ↓
Hi High (pH 8-9.5) 0.41 4.32 -59.06 1 5 -1 72 253.322 4 ↓

Analogs

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Popular Name: (3R)-1-[2-[cyclopropyl(ethyl)amino]-2-oxo-ethyl]-3-methyl-piperidine-3-carboxylic (3R)-1-[2-[cyclopropyl(ethyl)ami…

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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) 0.70 8.19 -46.03 1 5 0 65 268.357 5 ↓
Hi High (pH 8-9.5) 0.70 6.49 -47.92 0 5 -1 64 267.349 5 ↓

Analogs

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Popular Name: (3S)-1-[2-[cyclopropyl(ethyl)amino]-2-oxo-ethyl]-3-methyl-piperidine-3-carboxylic (3S)-1-[2-[cyclopropyl(ethyl)ami…

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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) 0.70 8.16 -45.18 1 5 0 65 268.357 5 ↓
Hi High (pH 8-9.5) 0.70 6.48 -47.91 0 5 -1 64 267.349 5 ↓

Analogs

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Popular Name: (3S)-1-[2-(cyclopropylamino)-2-oxo-ethyl]-3-methyl-piperidine-3-carboxylic (3S)-1-[2-(cyclopropylamino)-2-o…

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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) 0.58 5.78 -47.72 2 5 0 74 240.303 4 ↓
Hi High (pH 8-9.5) 0.58 3.99 -48.01 1 5 -1 72 239.295 4 ↓

Analogs

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Popular Name: (3R)-1-[2-(cyclopropylamino)-2-oxo-ethyl]-3-methyl-piperidine-3-carboxylic (3R)-1-[2-(cyclopropylamino)-2-o…

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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) 0.58 5.75 -47.07 2 5 0 74 240.303 4 ↓
Hi High (pH 8-9.5) 0.58 3.96 -47.63 1 5 -1 72 239.295 4 ↓

Analogs

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Popular Name: (3S)-1-[2-[cyclopropyl(methyl)amino]-2-oxo-ethyl]-3-ethyl-piperidine-3-carboxylic (3S)-1-[2-[cyclopropyl(methyl)am…

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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) 0.66 7.97 -44.5 1 5 0 65 268.357 5 ↓
Hi High (pH 8-9.5) 0.66 6.44 -55.71 0 5 -1 64 267.349 5 ↓

Analogs

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Popular Name: (3R)-1-[2-[cyclopropyl(methyl)amino]-2-oxo-ethyl]-3-ethyl-piperidine-3-carboxylic (3R)-1-[2-[cyclopropyl(methyl)am…

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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) 0.66 7.87 -44.78 1 5 0 65 268.357 5 ↓
Hi High (pH 8-9.5) 0.66 6.06 -47.06 0 5 -1 64 267.349 5 ↓

Analogs

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Popular Name: (3S)-1-[(1S)-2-(cyclopropylamino)-1-methyl-2-oxo-ethyl]-3-ethyl-piperidine-3-carboxylic (3S)-1-[(1S)-2-(cyclopropylamino…

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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) 0.74 6.65 -43.78 2 5 0 74 268.357 5 ↓
Hi High (pH 8-9.5) 0.74 4.81 -58.15 1 5 -1 72 267.349 5 ↓

Analogs

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Popular Name: (3R)-1-[(1S)-2-(cyclopropylamino)-1-methyl-2-oxo-ethyl]-3-ethyl-piperidine-3-carboxylic (3R)-1-[(1S)-2-(cyclopropylamino…

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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) 0.74 6.6 -53.31 2 5 0 74 268.357 5 ↓
Hi High (pH 8-9.5) 0.74 4.82 -46.89 1 5 -1 72 267.349 5 ↓

Analogs

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Popular Name: (3S)-1-[2-[cyclopropyl(ethyl)amino]-2-oxo-ethyl]-3-ethyl-piperidine-3-carboxylic (3S)-1-[2-[cyclopropyl(ethyl)ami…

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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) 1.03 8.85 -43.78 1 5 0 65 282.384 6 ↓
Hi High (pH 8-9.5) 1.03 7.24 -55.15 0 5 -1 64 281.376 6 ↓

Analogs

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Popular Name: (3R)-1-[2-[cyclopropyl(ethyl)amino]-2-oxo-ethyl]-3-ethyl-piperidine-3-carboxylic (3R)-1-[2-[cyclopropyl(ethyl)ami…

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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) 1.03 8.93 -44.76 1 5 0 65 282.384 6 ↓
Hi High (pH 8-9.5) 1.03 7.23 -57.51 0 5 -1 64 281.376 6 ↓

Analogs

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Popular Name: (3S)-1-[2-(cyclopropylamino)-2-oxo-ethyl]-3-ethyl-piperidine-3-carboxylic (3S)-1-[2-(cyclopropylamino)-2-o…

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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) 0.91 6.32 -44.35 2 5 0 74 254.33 5 ↓
Hi High (pH 8-9.5) 0.91 4.81 -54.57 1 5 -1 72 253.322 5 ↓

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: (3R)-1-[2-(cyclopropylamino)-2-oxo-ethyl]-3-ethyl-piperidine-3-carboxylic (3R)-1-[2-(cyclopropylamino)-2-o…

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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) 0.91 6.38 -45 2 5 0 74 254.33 5 ↓
Hi High (pH 8-9.5) 0.91 4.8 -56.15 1 5 -1 72 253.322 5 ↓

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: (3S)-1-[2-[cyclopropyl(methyl)amino]-2-oxo-ethyl]-3-propyl-piperidine-3-carboxylic (3S)-1-[2-[cyclopropyl(methyl)am…

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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) 1.22 8.67 -45.77 1 5 0 65 282.384 6 ↓
Hi High (pH 8-9.5) 1.22 6.88 -48.01 0 5 -1 64 281.376 6 ↓

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: (3R)-1-[2-[cyclopropyl(methyl)amino]-2-oxo-ethyl]-3-propyl-piperidine-3-carboxylic (3R)-1-[2-[cyclopropyl(methyl)am…

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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) 1.22 8.8 -45.26 1 5 0 65 282.384 6 ↓
Hi High (pH 8-9.5) 1.22 7.2 -58.03 0 5 -1 64 281.376 6 ↓

Analogs

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Popular Name: (3S)-1-[(1S)-2-(cyclopropylamino)-1-methyl-2-oxo-ethyl]-3-propyl-piperidine-3-carboxylic (3S)-1-[(1S)-2-(cyclopropylamino…

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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) 1.30 7.43 -43.73 2 5 0 74 282.384 6 ↓
Hi High (pH 8-9.5) 1.30 5.57 -58.83 1 5 -1 72 281.376 6 ↓

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: (3R)-1-[(1S)-2-(cyclopropylamino)-1-methyl-2-oxo-ethyl]-3-propyl-piperidine-3-carboxylic (3R)-1-[(1S)-2-(cyclopropylamino…

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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) 1.30 7.36 -53.57 2 5 0 74 282.384 6 ↓
Hi High (pH 8-9.5) 1.30 5.58 -47.36 1 5 -1 72 281.376 6 ↓

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: (3S)-1-[2-[cyclopropyl(ethyl)amino]-2-oxo-ethyl]-3-propyl-piperidine-3-carboxylic (3S)-1-[2-[cyclopropyl(ethyl)ami…

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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) 1.59 9.47 -44.85 1 5 0 65 296.411 7 ↓
Hi High (pH 8-9.5) 1.59 7.68 -47.78 0 5 -1 64 295.403 7 ↓

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: (3R)-1-[2-[cyclopropyl(ethyl)amino]-2-oxo-ethyl]-3-propyl-piperidine-3-carboxylic (3R)-1-[2-[cyclopropyl(ethyl)ami…

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Activity (Go SEA)

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) 1.59 9.43 -43.77 1 5 0 65 296.411 7 ↓
Hi High (pH 8-9.5) 1.59 7.63 -47.2 0 5 -1 64 295.403 7 ↓

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: (3S)-1-[2-(cyclopropylamino)-2-oxo-ethyl]-3-propyl-piperidine-3-carboxylic (3S)-1-[2-(cyclopropylamino)-2-o…

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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) 1.47 7.03 -46.62 2 5 0 74 268.357 6 ↓
Hi High (pH 8-9.5) 1.47 5.24 -47.56 1 5 -1 72 267.349 6 ↓

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: (3R)-1-[2-(cyclopropylamino)-2-oxo-ethyl]-3-propyl-piperidine-3-carboxylic (3R)-1-[2-(cyclopropylamino)-2-o…

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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) 1.47 6.97 -45.62 2 5 0 74 268.357 6 ↓
Hi High (pH 8-9.5) 1.47 5.2 -47.02 1 5 -1 72 267.349 6 ↓

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: (3R,6S)-N-butyl-1-[2-[cyclopropyl(methyl)amino]-2-oxo-ethyl]-6-methyl-piperidine-3-carboxamide (3R,6S)-N-butyl-1-[2-[cyclopropy…

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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) 1.71 7.7 -37.96 2 5 1 54 310.462 7 ↓
Mid Mid (pH 6-8) 1.71 6.9 -15.57 1 5 0 53 309.454 7 ↓

Parameters Provided:

ring.id = 26426
filter.purchasability = annotated
page.format = targets
page.num = 1

Structural Results Found: (before additional filtering)

SQL Query Was

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 = 26426 AND c.free = 1 AND c.purchasable = 0    LIMIT 50

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