(3R,4R)-4-(azepan-1-yl)-1-{[1-(2-chlorophenyl)-1H-pyrazol-4-yl]methyl}piperidin-3-ol

• ChemBase ID: 545605
• Molecular Formular: C21H29ClN4O
• Molecular Mass: 388.93416
• Monoisotopic Mass: 388.20298925
• SMILES: n1(ncc(c1)CN1C[C@H]([C@H](N2CCCCCC2)CC1)O)c1c(Cl)cccc1
• Canonical SMILES: O[C@@H]1CN(CC[C@H]1N1CCCCCC1)Cc1cnn(c1)c1ccccc1Cl
• InChI: InChI=1S/C21H29ClN4O/c22-18-7-3-4-8-19(18)26-15-17(13-23-26)14-24-12-9-20(21(27)16-24)25-10-5-1-2-6-11-25/h3-4,7-8,13,15,20-21,27H,1-2,5-6,9-12,14,16H2/t20-,21-/m1/s1
• InChIKey: DEFXXZJUEGHKMI-NHCUHLMSSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (3R,4R)-4-(azepan-1-yl)-1-{[1-(2-chlorophenyl)-1H-pyrazol-4-yl]methyl}piperidin-3-ol
• IUPAC Traditional name: (3R,4R)-4-(azepan-1-yl)-1-{[1-(2-chlorophenyl)pyrazol-4-yl]methyl}piperidin-3-ol
• Synonyms: (3R*,4R*)-4-(1-azepanyl)-1-{[1-(2-chlorophenyl)-1H-pyrazol-4-yl]methyl}-3-piperidinol

CALCULATED PROPERTIES

JChem

• Acid pKa: 14.224303
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): -0.82213384
• LogD (pH = 7.4): 0.44614962
• Log P: 3.235952
• Molar Refractivity: 111.0584 cm^3
• Polarizability: 43.593655 Å^3
• Polar Surface Area: 44.53 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 5
• H Donor: 1
• Log P: 4.29
• LOG S: -3.33
• Polar Surface Area: 44.53 Å^2
• Rotatable Bonds: 4