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2041016
2041016

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Popular Name: INN INN

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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 2.96 -29.57 1 3 1 24 275.416 5 ↓

Analogs

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Popular Name: 4-methyl-3-nitro-N-[(2R)-2-(1-piperidyl)propyl]aniline 4-methyl-3-nitro-N-[(2R)-2-(1-pi…

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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) 3.40 9.19 -43.1 2 5 1 62 278.376 5 ↓
Hi High (pH 8-9.5) 3.40 7.13 -6.36 1 5 0 61 277.368 5 ↓

Analogs

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Popular Name: 4-methyl-3-nitro-N-[(2S)-2-(1-piperidyl)propyl]aniline 4-methyl-3-nitro-N-[(2S)-2-(1-pi…

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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) 3.40 9.19 -43.15 2 5 1 62 278.376 5 ↓
Hi High (pH 8-9.5) 3.40 7.08 -6.43 1 5 0 61 277.368 5 ↓

Analogs

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Popular Name: 4-methyl-N-[2-(4-methyl-1-piperidyl)ethyl]-3-nitro-aniline 4-methyl-N-[2-(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) 3.31 9.23 -48.45 2 5 1 62 278.376 5 ↓
Hi High (pH 8-9.5) 3.31 6.99 -6.24 1 5 0 61 277.368 5 ↓

Analogs

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Popular Name: 4-methyl-N-[(1S)-1-methyl-2-(1-piperidyl)ethyl]-3-nitro-aniline 4-methyl-N-[(1S)-1-methyl-2-(1-p…

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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) 4.07 9.58 -45.08 2 5 1 62 278.376 5 ↓
Hi High (pH 8-9.5) 4.07 7.33 -6.4 1 5 0 61 277.368 5 ↓

Analogs

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Popular Name: 4-methyl-N-[(1R)-1-methyl-2-(1-piperidyl)ethyl]-3-nitro-aniline 4-methyl-N-[(1R)-1-methyl-2-(1-p…

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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) 4.07 9.63 -45.04 2 5 1 62 278.376 5 ↓
Hi High (pH 8-9.5) 4.07 7.42 -6.41 1 5 0 61 277.368 5 ↓

Analogs

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Popular Name: 4-methyl-3-nitro-N-[2-(1-piperidyl)ethyl]aniline 4-methyl-3-nitro-N-[2-(1-piperid…

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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) 3.07 8.62 -47.39 2 5 1 62 264.349 5 ↓
Hi High (pH 8-9.5) 3.07 6.4 -6.34 1 5 0 61 263.341 5 ↓

Analogs

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Popular Name: 4-methyl-N1-[2-(4-methyl-1-piperidyl)ethyl]benzene-1,3-diamine 4-methyl-N1-[2-(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) 2.83 6.53 -37.47 4 3 1 42 248.394 4 ↓

Analogs

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Popular Name: 4-methyl-N1-[(1S)-1-methyl-2-(1-piperidyl)ethyl]benzene-1,3-diamine 4-methyl-N1-[(1S)-1-methyl-2-(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) 3.59 6.93 -35.01 4 3 1 42 248.394 4 ↓
Hi High (pH 8-9.5) 3.59 4.65 -2.86 3 3 0 41 247.386 4 ↓

Analogs

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Popular Name: 4-methyl-N1-[(1R)-1-methyl-2-(1-piperidyl)ethyl]benzene-1,3-diamine 4-methyl-N1-[(1R)-1-methyl-2-(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) 3.59 6.91 -34.99 4 3 1 42 248.394 4 ↓
Hi High (pH 8-9.5) 3.59 4.63 -2.88 3 3 0 41 247.386 4 ↓

Analogs

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Popular Name: 4-methyl-N1-[2-(1-piperidyl)ethyl]benzene-1,3-diamine 4-methyl-N1-[2-(1-piperidyl)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) 2.59 5.92 -36.5 4 3 1 42 234.367 4 ↓
Hi High (pH 8-9.5) 2.59 3.71 -3.29 3 3 0 41 233.359 4 ↓

Analogs

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Popular Name: 4-methyl-N1-[(2R)-2-(1-piperidyl)propyl]benzene-1,3-diamine 4-methyl-N1-[(2R)-2-(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) 2.92 6.52 -33.31 4 3 1 42 248.394 4 ↓
Hi High (pH 8-9.5) 2.92 4.44 -2.54 3 3 0 41 247.386 4 ↓

Analogs

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Popular Name: 4-methyl-N1-[(2S)-2-(1-piperidyl)propyl]benzene-1,3-diamine 4-methyl-N1-[(2S)-2-(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) 2.92 6.51 -33.38 4 3 1 42 248.394 4 ↓
Hi High (pH 8-9.5) 2.92 4.54 -2.58 3 3 0 41 247.386 4 ↓

Analogs

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Popular Name: N-[2-(4-propyl-1-piperidyl)ethyl]aniline N-[2-(4-propyl-1-piperidyl)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) 4.22 9.29 -38.23 2 2 1 16 247.406 6 ↓

Analogs

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Popular Name: N1-[2-(4-methyl-1-piperidyl)ethyl]-4-nitro-benzene-1,2-diamine N1-[2-(4-methyl-1-piperidyl)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) 2.34 6.76 -52.16 4 6 1 88 279.364 5 ↓
Hi High (pH 8-9.5) 2.34 4.52 -7.63 3 6 0 87 278.356 5 ↓

Analogs

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Popular Name: N1-[(1S)-1-methyl-2-(1-piperidyl)ethyl]-4-nitro-benzene-1,2-diamine N1-[(1S)-1-methyl-2-(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) 3.10 7.12 -49.64 4 6 1 88 279.364 5 ↓
Hi High (pH 8-9.5) 3.10 4.89 -7.52 3 6 0 87 278.356 5 ↓

Analogs

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Popular Name: N1-[(1R)-1-methyl-2-(1-piperidyl)ethyl]-4-nitro-benzene-1,2-diamine N1-[(1R)-1-methyl-2-(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) 3.10 7.09 -49.72 4 6 1 88 279.364 5 ↓
Hi High (pH 8-9.5) 3.10 4.89 -7.54 3 6 0 87 278.356 5 ↓

Analogs

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Popular Name: 4-nitro-N1-[2-(1-piperidyl)ethyl]benzene-1,2-diamine 4-nitro-N1-[2-(1-piperidyl)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) 2.10 6.15 -50.99 4 6 1 88 265.337 5 ↓
Hi High (pH 8-9.5) 2.10 3.93 -7.67 3 6 0 87 264.329 5 ↓

Analogs

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Popular Name: 4-nitro-N1-[(2S)-2-(1-piperidyl)propyl]benzene-1,2-diamine 4-nitro-N1-[(2S)-2-(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) 2.43 6.73 -48.07 4 6 1 88 279.364 5 ↓
Hi High (pH 8-9.5) 2.43 4.67 -7.2 3 6 0 87 278.356 5 ↓

Analogs

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Popular Name: 4-nitro-N1-[(2R)-2-(1-piperidyl)propyl]benzene-1,2-diamine 4-nitro-N1-[(2R)-2-(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) 2.43 6.72 -48.1 4 6 1 88 279.364 5 ↓
Hi High (pH 8-9.5) 2.43 4.66 -7.16 3 6 0 87 278.356 5 ↓

Analogs

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Popular Name: 5-chloro-2-[[(2S)-2-(1-piperidyl)propyl]amino]benzonitrile 5-chloro-2-[[(2S)-2-(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) 3.42 8.79 -37.81 2 3 1 40 278.807 4 ↓
Hi High (pH 8-9.5) 3.42 6.71 -4.84 1 3 0 39 277.799 4 ↓

Analogs

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Popular Name: 5-chloro-2-[[(2R)-2-(1-piperidyl)propyl]amino]benzonitrile 5-chloro-2-[[(2R)-2-(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) 3.42 8.77 -37.85 2 3 1 40 278.807 4 ↓
Hi High (pH 8-9.5) 3.42 6.71 -4.85 1 3 0 39 277.799 4 ↓

Analogs

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Popular Name: 5-chloro-2-[2-(4-methyl-1-piperidyl)ethylamino]benzonitrile 5-chloro-2-[2-(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) 3.34 8.8 -44.2 2 3 1 40 278.807 4 ↓

Analogs

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Popular Name: 5-chloro-2-[[(1S)-1-methyl-2-(1-piperidyl)ethyl]amino]benzonitrile 5-chloro-2-[[(1S)-1-methyl-2-(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) 4.09 9.18 -39.98 2 3 1 40 278.807 4 ↓
Hi High (pH 8-9.5) 4.09 6.94 -4.73 1 3 0 39 277.799 4 ↓

Analogs

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Popular Name: 5-chloro-2-[[(1R)-1-methyl-2-(1-piperidyl)ethyl]amino]benzonitrile 5-chloro-2-[[(1R)-1-methyl-2-(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) 4.09 9.14 -39.91 2 3 1 40 278.807 4 ↓
Hi High (pH 8-9.5) 4.09 6.94 -4.75 1 3 0 39 277.799 4 ↓

Analogs

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Popular Name: 5-chloro-2-[[(1S)-1-methyl-2-(1-piperidyl)ethyl]amino]benzenecarbothioamide 5-chloro-2-[[(1S)-1-methyl-2-(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) 4.13 8.04 -49.5 4 3 1 42 312.89 5 ↓
Hi High (pH 8-9.5) 4.13 6.27 -7.03 3 3 0 41 311.882 5 ↓

Analogs

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Popular Name: 5-chloro-2-[[(1R)-1-methyl-2-(1-piperidyl)ethyl]amino]benzenecarbothioamide 5-chloro-2-[[(1R)-1-methyl-2-(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) 4.13 8.03 -47.7 4 3 1 42 312.89 5 ↓
Hi High (pH 8-9.5) 4.13 6.35 -6.49 3 3 0 41 311.882 5 ↓

Analogs

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Popular Name: 5-chloro-2-[2-(1-piperidyl)ethylamino]benzenecarbothioamide 5-chloro-2-[2-(1-piperidyl)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) 3.14 7.04 -49.29 4 3 1 42 298.863 5 ↓
Hi High (pH 8-9.5) 3.14 4.83 -10.02 3 3 0 41 297.855 5 ↓

Analogs

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Popular Name: 5-chloro-2-[[(2S)-2-(1-piperidyl)propyl]amino]benzenecarbothioamide 5-chloro-2-[[(2S)-2-(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) 3.47 8.3 -33.16 4 3 1 42 312.89 5 ↓
Hi High (pH 8-9.5) 3.47 6.1 -7.29 3 3 0 41 311.882 5 ↓

Analogs

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Popular Name: 5-chloro-2-[[(2R)-2-(1-piperidyl)propyl]amino]benzenecarbothioamide 5-chloro-2-[[(2R)-2-(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) 3.47 8.06 -35.29 4 3 1 42 312.89 5 ↓
Hi High (pH 8-9.5) 3.47 5.57 -9.33 3 3 0 41 311.882 5 ↓

Analogs

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Popular Name: 2-chloro-6-[[(2S)-2-(1-piperidyl)propyl]amino]benzonitrile 2-chloro-6-[[(2S)-2-(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) 3.40 8.69 -38.53 2 3 1 40 278.807 4 ↓
Hi High (pH 8-9.5) 3.40 6.62 -6.8 1 3 0 39 277.799 4 ↓

Analogs

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Popular Name: 2-chloro-6-[[(2R)-2-(1-piperidyl)propyl]amino]benzonitrile 2-chloro-6-[[(2R)-2-(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) 3.40 8.68 -38.59 2 3 1 40 278.807 4 ↓
Hi High (pH 8-9.5) 3.40 6.61 -6.8 1 3 0 39 277.799 4 ↓

Analogs

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Popular Name: 2-chloro-6-[[(1S)-1-methyl-2-(1-piperidyl)ethyl]amino]benzenecarbothioamide 2-chloro-6-[[(1S)-1-methyl-2-(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) 4.11 7.95 -48.95 4 3 1 42 312.89 5 ↓
Hi High (pH 8-9.5) 4.11 5.7 -10.17 3 3 0 41 311.882 5 ↓

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: 2-chloro-6-[[(1R)-1-methyl-2-(1-piperidyl)ethyl]amino]benzenecarbothioamide 2-chloro-6-[[(1R)-1-methyl-2-(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) 4.11 7.93 -47.1 4 3 1 42 312.89 5 ↓
Hi High (pH 8-9.5) 4.11 5.73 -9.74 3 3 0 41 311.882 5 ↓

Analogs

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Popular Name: 2-chloro-6-[2-(1-piperidyl)ethylamino]benzenecarbothioamide 2-chloro-6-[2-(1-piperidyl)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) 3.11 6.95 -49.14 4 3 1 42 298.863 5 ↓
Hi High (pH 8-9.5) 3.11 4.73 -10.54 3 3 0 41 297.855 5 ↓

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: 2-chloro-6-[[(2S)-2-(1-piperidyl)propyl]amino]benzenecarbothioamide 2-chloro-6-[[(2S)-2-(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) 3.44 8.1 -45.46 4 3 1 42 312.89 5 ↓
Hi High (pH 8-9.5) 3.44 6 -10.56 3 3 0 41 311.882 5 ↓

Analogs

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Popular Name: 2-chloro-6-[[(2R)-2-(1-piperidyl)propyl]amino]benzenecarbothioamide 2-chloro-6-[[(2R)-2-(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) 3.44 8.15 -44.54 4 3 1 42 312.89 5 ↓
Hi High (pH 8-9.5) 3.44 5.48 -9.93 3 3 0 41 311.882 5 ↓

Analogs

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Popular Name: N-[2-[(3S)-3-(trifluoromethyl)-1-piperidyl]ethyl]aniline N-[2-[(3S)-3-(trifluoromethyl)-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) 3.52 8.17 -43.53 2 2 1 16 273.322 5 ↓
Mid Mid (pH 6-8) 3.52 5.94 -3.33 1 2 0 15 272.314 5 ↓

Analogs

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Popular Name: N-[2-[(3R)-3-(trifluoromethyl)-1-piperidyl]ethyl]aniline N-[2-[(3R)-3-(trifluoromethyl)-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) 3.52 8.17 -43.55 2 2 1 16 273.322 5 ↓
Mid Mid (pH 6-8) 3.52 5.94 -3.33 1 2 0 15 272.314 5 ↓

Analogs

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Popular Name: 4-fluoro-N-[2-[(3S)-3-(trifluoromethyl)-1-piperidyl]ethyl]aniline 4-fluoro-N-[2-[(3S)-3-(trifluoro…

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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 8.24 -47.77 2 2 1 16 291.312 5 ↓
Mid Mid (pH 6-8) 3.69 6.01 -4.31 1 2 0 15 290.304 5 ↓

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: 4-fluoro-N-[2-[(3R)-3-(trifluoromethyl)-1-piperidyl]ethyl]aniline 4-fluoro-N-[2-[(3R)-3-(trifluoro…

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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 8.24 -47.76 2 2 1 16 291.312 5 ↓
Mid Mid (pH 6-8) 3.69 6.01 -4.31 1 2 0 15 290.304 5 ↓

Analogs

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Popular Name: 2-bromo-N-[2-[(3S)-3-(trifluoromethyl)-1-piperidyl]ethyl]aniline 2-bromo-N-[2-[(3S)-3-(trifluorom…

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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) 4.29 8.89 -44.07 2 2 1 16 352.218 5 ↓
Mid Mid (pH 6-8) 4.29 6.66 -3.38 1 2 0 15 351.21 5 ↓

Analogs

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Popular Name: 2-bromo-N-[2-[(3R)-3-(trifluoromethyl)-1-piperidyl]ethyl]aniline 2-bromo-N-[2-[(3R)-3-(trifluorom…

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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) 4.29 8.89 -44.07 2 2 1 16 352.218 5 ↓
Mid Mid (pH 6-8) 4.29 6.66 -3.38 1 2 0 15 351.21 5 ↓

Analogs

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Popular Name: 2-chloro-N-[2-[(3S)-3-(trifluoromethyl)-1-piperidyl]ethyl]aniline 2-chloro-N-[2-[(3S)-3-(trifluoro…

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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) 4.15 8.77 -44.01 2 2 1 16 307.767 5 ↓
Mid Mid (pH 6-8) 4.15 6.54 -3.4 1 2 0 15 306.759 5 ↓

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: 2-chloro-N-[2-[(3R)-3-(trifluoromethyl)-1-piperidyl]ethyl]aniline 2-chloro-N-[2-[(3R)-3-(trifluoro…

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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) 4.15 8.77 -44.03 2 2 1 16 307.767 5 ↓
Mid Mid (pH 6-8) 4.15 6.54 -3.39 1 2 0 15 306.759 5 ↓

Analogs

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Popular Name: 3-methyl-N-[2-[(3S)-3-(trifluoromethyl)-1-piperidyl]ethyl]aniline 3-methyl-N-[2-[(3S)-3-(trifluoro…

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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) 3.95 8.84 -43.6 2 2 1 16 287.349 5 ↓
Mid Mid (pH 6-8) 3.95 6.61 -3.4 1 2 0 15 286.341 5 ↓

Analogs

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Popular Name: 3-methyl-N-[2-[(3R)-3-(trifluoromethyl)-1-piperidyl]ethyl]aniline 3-methyl-N-[2-[(3R)-3-(trifluoro…

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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) 3.95 8.83 -43.62 2 2 1 16 287.349 5 ↓
Mid Mid (pH 6-8) 3.95 6.61 -3.42 1 2 0 15 286.341 5 ↓

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: 4-methyl-N-[2-[(3S)-3-(trifluoromethyl)-1-piperidyl]ethyl]aniline 4-methyl-N-[2-[(3S)-3-(trifluoro…

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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 8.85 -43.49 2 2 1 16 287.349 5 ↓
Mid Mid (pH 6-8) 3.97 6.62 -3.28 1 2 0 15 286.341 5 ↓

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: 4-methyl-N-[2-[(3R)-3-(trifluoromethyl)-1-piperidyl]ethyl]aniline 4-methyl-N-[2-[(3R)-3-(trifluoro…

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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 8.85 -43.49 2 2 1 16 287.349 5 ↓
Mid Mid (pH 6-8) 3.97 6.62 -3.29 1 2 0 15 286.341 5 ↓

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: 4-chloro-N-[2-[(3S)-3-(trifluoromethyl)-1-piperidyl]ethyl]aniline 4-chloro-N-[2-[(3S)-3-(trifluoro…

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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) 4.20 8.7 -46.59 2 2 1 16 307.767 5 ↓
Mid Mid (pH 6-8) 4.20 6.46 -3.57 1 2 0 15 306.759 5 ↓

Parameters Provided:

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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 = 400 AND c.free = 1 AND c.purchasable = 0    LIMIT 50

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