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

• ChemBase ID: 728571
• Molecular Formular: C22H32N4O
• Molecular Mass: 368.51568
• Monoisotopic Mass: 368.25761166
• SMILES: [C@@H]1([C@@H](CN(CC1)Cc1ccc(Cn2nccc2)cc1)O)N1CCCCCC1
• Canonical SMILES: O[C@@H]1CN(CC[C@H]1N1CCCCCC1)Cc1ccc(cc1)Cn1cccn1
• InChI: InChI=1S/C22H32N4O/c27-22-18-24(15-10-21(22)25-12-3-1-2-4-13-25)16-19-6-8-20(9-7-19)17-26-14-5-11-23-26/h5-9,11,14,21-22,27H,1-4,10,12-13,15-18H2/t21-,22-/m1/s1
• InChIKey: JXPHRXSCEJESSR-FGZHOGPDSA-N

NAMES AND DATABASE IDS

Names

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

CALCULATED PROPERTIES

JChem

• Acid pKa: 14.2244835
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): -1.9591447
• LogD (pH = 7.4): -0.20657395
• Log P: 2.698422
• Molar Refractivity: 121.4079 cm^3
• Polarizability: 42.81211 Å^3
• Polar Surface Area: 44.53 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 5
• H Donor: 1
• Log P: 3.21
• LOG S: -2.73
• Polar Surface Area: 44.53 Å^2
• Rotatable Bonds: 5