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Popular Name: (3R)-N-[4-[(1S)-1-aminoethyl]-2-chloro-phenyl]-N,1-dimethyl-piperidin-3-amine (3R)-N-[4-[(1S)-1-aminoethyl]-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) 0.93 7.86 -90.33 4 3 2 35 283.847 3 ↓
Hi High (pH 8-9.5) 0.93 5.48 -46.35 3 3 1 34 282.839 3 ↓

Analogs

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Popular Name: (3R)-N-[4-[(1R)-1-aminoethyl]-2-chloro-phenyl]-N,1-dimethyl-piperidin-3-amine (3R)-N-[4-[(1R)-1-aminoethyl]-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) 0.93 7.85 -91.91 4 3 2 35 283.847 3 ↓
Hi High (pH 8-9.5) 0.93 5.47 -46.17 3 3 1 34 282.839 3 ↓

Analogs

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Popular Name: (3R)-N-[2-chloro-4-[(1S)-1-(methylamino)ethyl]phenyl]-N,1-dimethyl-piperidin-3-amine (3R)-N-[2-chloro-4-[(1S)-1-(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) 3.18 9.63 -85.29 3 3 2 24 297.874 4 ↓
Hi High (pH 8-9.5) 3.18 7.25 -40.77 2 3 1 23 296.866 4 ↓

Analogs

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Popular Name: (3R)-N-[2-chloro-4-[(1R)-1-(methylamino)ethyl]phenyl]-N,1-dimethyl-piperidin-3-amine (3R)-N-[2-chloro-4-[(1R)-1-(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) 3.18 9.62 -86.67 3 3 2 24 297.874 4 ↓
Hi High (pH 8-9.5) 3.18 7.25 -40.67 2 3 1 23 296.866 4 ↓

Analogs

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Popular Name: (3R)-N-[2-chloro-4-[(1S)-1-(ethylamino)ethyl]phenyl]-N,1-dimethyl-piperidin-3-amine (3R)-N-[2-chloro-4-[(1S)-1-(ethy…

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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) 3.56 10.48 -84.17 3 3 2 24 311.901 5 ↓
Hi High (pH 8-9.5) 3.56 8.1 -39.39 2 3 1 23 310.893 5 ↓

Analogs

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Popular Name: (3R)-N-[2-chloro-4-[(1R)-1-(ethylamino)ethyl]phenyl]-N,1-dimethyl-piperidin-3-amine (3R)-N-[2-chloro-4-[(1R)-1-(ethy…

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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) 3.56 10.47 -85.49 3 3 2 24 311.901 5 ↓
Hi High (pH 8-9.5) 3.56 8.09 -39.29 2 3 1 23 310.893 5 ↓

Analogs

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Popular Name: (3R)-N-[4-[(1S)-1-aminoethyl]-2-bromo-phenyl]-N,1-dimethyl-piperidin-3-amine (3R)-N-[4-[(1S)-1-aminoethyl]-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) 1.06 8 -90.27 4 3 2 35 328.298 3 ↓
Hi High (pH 8-9.5) 1.06 5.62 -46.34 3 3 1 34 327.29 3 ↓

Analogs

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Popular Name: (3R)-N-[4-[(1R)-1-aminoethyl]-2-bromo-phenyl]-N,1-dimethyl-piperidin-3-amine (3R)-N-[4-[(1R)-1-aminoethyl]-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) 1.06 7.99 -91.82 4 3 2 35 328.298 3 ↓
Hi High (pH 8-9.5) 1.06 5.61 -46.24 3 3 1 34 327.29 3 ↓

Analogs

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Popular Name: (3R)-N-[2-bromo-4-[(1S)-1-(methylamino)ethyl]phenyl]-N,1-dimethyl-piperidin-3-amine (3R)-N-[2-bromo-4-[(1S)-1-(methy…

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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) 3.31 9.77 -85.2 3 3 2 24 342.325 4 ↓
Hi High (pH 8-9.5) 3.31 7.39 -40.73 2 3 1 23 341.317 4 ↓

Analogs

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Popular Name: (3R)-N-[2-bromo-4-[(1R)-1-(methylamino)ethyl]phenyl]-N,1-dimethyl-piperidin-3-amine (3R)-N-[2-bromo-4-[(1R)-1-(methy…

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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) 3.31 9.76 -86.62 3 3 2 24 342.325 4 ↓
Hi High (pH 8-9.5) 3.31 7.4 -40.71 2 3 1 23 341.317 4 ↓

Analogs

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Popular Name: (3R)-N-[2-bromo-4-[(1S)-1-(ethylamino)ethyl]phenyl]-N,1-dimethyl-piperidin-3-amine (3R)-N-[2-bromo-4-[(1S)-1-(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) 3.69 10.62 -84.1 3 3 2 24 356.352 5 ↓
Hi High (pH 8-9.5) 3.69 8.24 -39.4 2 3 1 23 355.344 5 ↓

Analogs

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Popular Name: (3R)-N-[2-bromo-4-[(1R)-1-(ethylamino)ethyl]phenyl]-N,1-dimethyl-piperidin-3-amine (3R)-N-[2-bromo-4-[(1R)-1-(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) 3.69 10.61 -85.43 3 3 2 24 356.352 5 ↓
Hi High (pH 8-9.5) 3.69 8.23 -39.26 2 3 1 23 355.344 5 ↓

Analogs

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Popular Name: (3S)-1-ethyl-N-(4-methyl-3-nitro-phenyl)piperidin-3-amine (3S)-1-ethyl-N-(4-methyl-3-nitro…

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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) 3.59 8.49 -45.47 2 5 1 62 264.349 4 ↓
Hi High (pH 8-9.5) 3.59 6.26 -5.98 1 5 0 61 263.341 4 ↓

Analogs

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Popular Name: (3R)-1-ethyl-N-(4-methyl-3-nitro-phenyl)piperidin-3-amine (3R)-1-ethyl-N-(4-methyl-3-nitro…

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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) 3.59 8.49 -45.42 2 5 1 62 264.349 4 ↓
Hi High (pH 8-9.5) 3.59 6.26 -5.97 1 5 0 61 263.341 4 ↓

Analogs

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Popular Name: (3R)-1-methyl-N-(4-methyl-3-nitro-phenyl)piperidin-3-amine (3R)-1-methyl-N-(4-methyl-3-nitr…

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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) 3.22 7.86 -46.59 2 5 1 62 250.322 3 ↓
Hi High (pH 8-9.5) 3.22 5.47 -5.97 1 5 0 61 249.314 3 ↓

Analogs

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Popular Name: (3S)-1-methyl-N-(4-methyl-3-nitro-phenyl)piperidin-3-amine (3S)-1-methyl-N-(4-methyl-3-nitr…

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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) 3.22 7.86 -46.55 2 5 1 62 250.322 3 ↓
Hi High (pH 8-9.5) 3.22 5.47 -6 1 5 0 61 249.314 3 ↓

Analogs

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Popular Name: 4-methyl-N1-[(3R)-1-methyl-3-piperidyl]benzene-1,3-diamine 4-methyl-N1-[(3R)-1-methyl-3-pip…

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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) 2.74 5.17 -37.09 4 3 1 42 220.34 2 ↓
Hi High (pH 8-9.5) 2.74 2.78 -3.31 3 3 0 41 219.332 2 ↓

Analogs

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Popular Name: 4-methyl-N1-[(3S)-1-methyl-3-piperidyl]benzene-1,3-diamine 4-methyl-N1-[(3S)-1-methyl-3-pip…

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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) 2.74 5.17 -37.07 4 3 1 42 220.34 2 ↓
Hi High (pH 8-9.5) 2.74 2.78 -3.3 3 3 0 41 219.332 2 ↓

Analogs

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Popular Name: N1-[(3S)-1-ethyl-3-piperidyl]-4-methyl-benzene-1,3-diamine N1-[(3S)-1-ethyl-3-piperidyl]-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) 3.12 5.82 -35.8 4 3 1 42 234.367 3 ↓
Hi High (pH 8-9.5) 3.12 3.59 -2.99 3 3 0 41 233.359 3 ↓

Analogs

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Popular Name: N1-[(3R)-1-ethyl-3-piperidyl]-4-methyl-benzene-1,3-diamine N1-[(3R)-1-ethyl-3-piperidyl]-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) 3.12 5.82 -35.83 4 3 1 42 234.367 3 ↓
Hi High (pH 8-9.5) 3.12 3.59 -2.97 3 3 0 41 233.359 3 ↓

Analogs

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Popular Name: N1,4-dimethyl-N1-[(3R)-1-methyl-3-piperidyl]benzene-1,3-diamine N1,4-dimethyl-N1-[(3R)-1-methyl-…

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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) 2.32 6.68 -36.74 3 3 1 34 234.367 2 ↓
Hi High (pH 8-9.5) 2.32 4.29 -3.35 2 3 0 32 233.359 2 ↓

Analogs

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Popular Name: N1,4-dimethyl-N1-[(3S)-1-methyl-3-piperidyl]benzene-1,3-diamine N1,4-dimethyl-N1-[(3S)-1-methyl-…

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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) 2.32 6.68 -35.82 3 3 1 34 234.367 2 ↓
Hi High (pH 8-9.5) 2.32 4.3 -3.44 2 3 0 32 233.359 2 ↓

Analogs

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Popular Name: N1-[(3S)-1-methyl-3-piperidyl]-4-nitro-benzene-1,2-diamine N1-[(3S)-1-methyl-3-piperidyl]-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) 2.25 5.36 -49.76 4 6 1 88 251.31 3 ↓
Hi High (pH 8-9.5) 2.25 2.99 -7.43 3 6 0 87 250.302 3 ↓

Analogs

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Popular Name: N1-[(3R)-1-methyl-3-piperidyl]-4-nitro-benzene-1,2-diamine N1-[(3R)-1-methyl-3-piperidyl]-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) 2.25 5.36 -49.78 4 6 1 88 251.31 3 ↓
Hi High (pH 8-9.5) 2.25 2.99 -7.46 3 6 0 87 250.302 3 ↓

Analogs

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Popular Name: N1-[(3S)-1-ethyl-3-piperidyl]-4-nitro-benzene-1,2-diamine N1-[(3S)-1-ethyl-3-piperidyl]-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) 2.63 6.03 -48.76 4 6 1 88 265.337 4 ↓
Hi High (pH 8-9.5) 2.63 3.8 -7.22 3 6 0 87 264.329 4 ↓

Analogs

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Popular Name: N1-[(3R)-1-ethyl-3-piperidyl]-4-nitro-benzene-1,2-diamine N1-[(3R)-1-ethyl-3-piperidyl]-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) 2.63 6.02 -48.74 4 6 1 88 265.337 4 ↓
Hi High (pH 8-9.5) 2.63 3.79 -7.23 3 6 0 87 264.329 4 ↓

Analogs

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Popular Name: 5-chloro-2-[[(3S)-1-ethyl-3-piperidyl]amino]benzonitrile 5-chloro-2-[[(3S)-1-ethyl-3-pipe…

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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) 3.62 8.08 -41.29 2 3 1 40 264.78 3 ↓
Hi High (pH 8-9.5) 3.62 5.85 -4.04 1 3 0 39 263.772 3 ↓

Analogs

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Popular Name: 5-chloro-2-[[(3R)-1-ethyl-3-piperidyl]amino]benzonitrile 5-chloro-2-[[(3R)-1-ethyl-3-pipe…

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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) 3.62 8.08 -41.32 2 3 1 40 264.78 3 ↓
Hi High (pH 8-9.5) 3.62 5.85 -4.06 1 3 0 39 263.772 3 ↓

Analogs

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Popular Name: 5-chloro-2-[[(3S)-1-methyl-3-piperidyl]amino]benzonitrile 5-chloro-2-[[(3S)-1-methyl-3-pip…

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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) 3.24 7.42 -42.56 2 3 1 40 250.753 2 ↓
Hi High (pH 8-9.5) 3.24 5.04 -3.99 1 3 0 39 249.745 2 ↓

Analogs

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Popular Name: 5-chloro-2-[[(3R)-1-methyl-3-piperidyl]amino]benzonitrile 5-chloro-2-[[(3R)-1-methyl-3-pip…

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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) 3.24 7.41 -42.56 2 3 1 40 250.753 2 ↓
Hi High (pH 8-9.5) 3.24 5.05 -3.98 1 3 0 39 249.745 2 ↓

Analogs

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Popular Name: 5-chloro-2-[[(3S)-1-methyl-3-piperidyl]amino]benzenecarbothioamide 5-chloro-2-[[(3S)-1-methyl-3-pip…

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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) 3.29 6.24 -50.06 4 3 1 42 284.836 3 ↓
Hi High (pH 8-9.5) 3.29 3.86 -9.55 3 3 0 41 283.828 3 ↓

Analogs

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Popular Name: 5-chloro-2-[[(3R)-1-methyl-3-piperidyl]amino]benzenecarbothioamide 5-chloro-2-[[(3R)-1-methyl-3-pip…

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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) 3.29 6.24 -46.56 4 3 1 42 284.836 3 ↓
Hi High (pH 8-9.5) 3.29 3.86 -9.99 3 3 0 41 283.828 3 ↓

Analogs

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Popular Name: 5-chloro-2-[[(3S)-1-ethyl-3-piperidyl]amino]benzenecarbothioamide 5-chloro-2-[[(3S)-1-ethyl-3-pipe…

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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) 3.66 6.91 -48.77 4 3 1 42 298.863 4 ↓
Hi High (pH 8-9.5) 3.66 4.68 -9.73 3 3 0 41 297.855 4 ↓

Analogs

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Popular Name: 5-chloro-2-[[(3R)-1-ethyl-3-piperidyl]amino]benzenecarbothioamide 5-chloro-2-[[(3R)-1-ethyl-3-pipe…

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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) 3.66 6.91 -45.39 4 3 1 42 298.863 4 ↓
Hi High (pH 8-9.5) 3.66 4.68 -9.78 3 3 0 41 297.855 4 ↓

Analogs

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Popular Name: 2-chloro-6-[[(3S)-1-methyl-3-piperidyl]amino]benzonitrile 2-chloro-6-[[(3S)-1-methyl-3-pip…

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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) 3.22 7.32 -43.94 2 3 1 40 250.753 2 ↓
Hi High (pH 8-9.5) 3.22 4.95 -5.68 1 3 0 39 249.745 2 ↓

Analogs

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Popular Name: 2-chloro-6-[[(3R)-1-methyl-3-piperidyl]amino]benzonitrile 2-chloro-6-[[(3R)-1-methyl-3-pip…

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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) 3.22 7.32 -43.91 2 3 1 40 250.753 2 ↓
Hi High (pH 8-9.5) 3.22 4.95 -5.68 1 3 0 39 249.745 2 ↓

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: 2-chloro-6-[[(3S)-1-methyl-3-piperidyl]amino]benzenecarbothioamide 2-chloro-6-[[(3S)-1-methyl-3-pip…

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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) 3.26 6.15 -45.36 4 3 1 42 284.836 3 ↓
Hi High (pH 8-9.5) 3.26 3.77 -10.45 3 3 0 41 283.828 3 ↓

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: 2-chloro-6-[[(3R)-1-methyl-3-piperidyl]amino]benzenecarbothioamide 2-chloro-6-[[(3R)-1-methyl-3-pip…

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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) 3.26 6.16 -49.63 4 3 1 42 284.836 3 ↓
Hi High (pH 8-9.5) 3.26 3.77 -9.75 3 3 0 41 283.828 3 ↓

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: 2-chloro-6-[[(3S)-1-ethyl-3-piperidyl]amino]benzenecarbothioamide 2-chloro-6-[[(3S)-1-ethyl-3-pipe…

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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) 3.64 6.81 -44.1 4 3 1 42 298.863 4 ↓
Hi High (pH 8-9.5) 3.64 4.58 -10.05 3 3 0 41 297.855 4 ↓

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: 2-chloro-6-[[(3R)-1-ethyl-3-piperidyl]amino]benzenecarbothioamide 2-chloro-6-[[(3R)-1-ethyl-3-pipe…

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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) 3.64 6.82 -48.31 4 3 1 42 298.863 4 ↓
Hi High (pH 8-9.5) 3.64 4.58 -10.28 3 3 0 41 297.855 4 ↓

Analogs

11816915
11816915

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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) 4.84 -1.25 -9.52 2 6 0 71 347.459 7 ↓

Analogs

11816914
11816914

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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) 4.84 -1.25 -9.38 2 6 0 71 347.459 7 ↓

Analogs

11818511
11818511

Draw Identity 99% 90% 80% 70%

Popular Name: 1-[(3R)-3-[(4-isopropylphenyl)amino]-1-piperidyl]but-3-en-1-one 1-[(3R)-3-[(4-isopropylphenyl)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) 4.63 0.33 -10.15 1 3 0 32 286.419 5 ↓

Analogs

11818510
11818510

Draw Identity 99% 90% 80% 70%

Popular Name: 1-[(3S)-3-[(4-isopropylphenyl)amino]-1-piperidyl]but-3-en-1-one 1-[(3S)-3-[(4-isopropylphenyl)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) 4.63 0.31 -10.21 1 3 0 32 286.419 5 ↓

Analogs

11821638
11821638

Draw Identity 99% 90% 80% 70%

Popular Name: N-[3-[(3R)-3-[(4-isopropylphenyl)amino]-1-piperidyl]-3-oxo-propyl]acetamide N-[3-[(3R)-3-[(4-isopropylphenyl…

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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) 3.13 -2.45 -20.21 2 5 0 61 331.46 6 ↓

Analogs

11821637
11821637

Draw Identity 99% 90% 80% 70%

Popular Name: N-[3-[(3S)-3-[(4-isopropylphenyl)amino]-1-piperidyl]-3-oxo-propyl]acetamide N-[3-[(3S)-3-[(4-isopropylphenyl…

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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) 3.13 -2.47 -20.15 2 5 0 61 331.46 6 ↓

Analogs

11821831
11821831

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Popular Name: 1-[(3R)-3-[(3,4-dimethylphenyl)amino]-1-piperidyl]-3-methylsulfanyl-propan-1-one 1-[(3R)-3-[(3,4-dimethylphenyl)a…

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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) 3.82 -0.75 -9.41 1 3 0 32 306.475 5 ↓

Analogs

11821830
11821830

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Popular Name: 1-[(3S)-3-[(3,4-dimethylphenyl)amino]-1-piperidyl]-3-methylsulfanyl-propan-1-one 1-[(3S)-3-[(3,4-dimethylphenyl)a…

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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) 3.82 -0.76 -9.4 1 3 0 32 306.475 5 ↓

Analogs

11822036
11822036

Draw Identity 99% 90% 80% 70%

Popular Name: 1-[(3R)-3-[(4-isopropylphenyl)amino]-1-piperidyl]-3-methoxy-propan-1-one 1-[(3R)-3-[(4-isopropylphenyl)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) 3.97 -0.88 -9.26 1 4 0 42 304.434 6 ↓

Analogs

11822035
11822035

Draw Identity 99% 90% 80% 70%

Popular Name: 1-[(3S)-3-[(4-isopropylphenyl)amino]-1-piperidyl]-3-methoxy-propan-1-one 1-[(3S)-3-[(4-isopropylphenyl)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) 3.97 -0.86 -9.27 1 4 0 42 304.434 6 ↓

Parameters Provided:

ring.id = 1847
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 = 1847 AND c.free = 1 AND c.purchasable = 0    LIMIT 50

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