(3R,4R)-4-(azepan-1-yl)-1-{[3-(4-chlorophenyl)-1H-pyrazol-4-yl]methyl}piperidin-3-ol

• ChemBase ID: 388482
• Molecular Formular: C21H29ClN4O
• Molecular Mass: 388.93416
• Monoisotopic Mass: 388.20298925
• SMILES: c1(c(n[nH]c1)c1ccc(cc1)Cl)CN1C[C@H]([C@H](N2CCCCCC2)CC1)O
• Canonical SMILES: O[C@@H]1CN(CC[C@H]1N1CCCCCC1)Cc1c[nH]nc1c1ccc(cc1)Cl
• InChI: InChI=1S/C21H29ClN4O/c22-18-7-5-16(6-8-18)21-17(13-23-24-21)14-25-12-9-19(20(27)15-25)26-10-3-1-2-4-11-26/h5-8,13,19-20,27H,1-4,9-12,14-15H2,(H,23,24)/t19-,20-/m1/s1
• InChIKey: SUCDZQMOQJMABQ-WOJBJXKFSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (3R,4R)-4-(azepan-1-yl)-1-{[3-(4-chlorophenyl)-1H-pyrazol-4-yl]methyl}piperidin-3-ol
• IUPAC Traditional name: (3R,4R)-4-(azepan-1-yl)-1-{[3-(4-chlorophenyl)-1H-pyrazol-4-yl]methyl}piperidin-3-ol
• Synonyms: (3R*,4R*)-4-(1-azepanyl)-1-{[3-(4-chlorophenyl)-1H-pyrazol-4-yl]methyl}-3-piperidinol

CALCULATED PROPERTIES

JChem

• Rotatable Bonds: 4
• Lipinski's Rule of Five: true
• Acid pKa: 14.030221
• H Acceptors: 4
• H Donor: 2
• LogD (pH = 5.5): -1.0667765
• LogD (pH = 7.4): 0.6599975
• Log P: 3.4873931
• Molar Refractivity: 111.1483 cm^3
• Polarizability: 44.265602 Å^3
• Polar Surface Area: 55.39 Å^2

供应商提供(Chembridge)

• Rotatable Bonds: 4
• H Acceptors: 4
• H Donor: 2
• Log P: 3.98
• LOG S: -2.89
• Polar Surface Area: 55.39 Å^2