(3R,4R)-4-(azepan-1-yl)-1-{[2-(cyclopentyloxy)phenyl]methyl}piperidin-3-ol

• ChemBase ID: 747289
• Molecular Formular: C23H36N2O2
• Molecular Mass: 372.54414
• Monoisotopic Mass: 372.2776784
• SMILES: N1(C[C@H]([C@H](N2CCCCCC2)CC1)O)Cc1c(OC2CCCC2)cccc1
• Canonical SMILES: O[C@@H]1CN(CC[C@H]1N1CCCCCC1)Cc1ccccc1OC1CCCC1
• InChI: InChI=1S/C23H36N2O2/c26-22-18-24(16-13-21(22)25-14-7-1-2-8-15-25)17-19-9-3-6-12-23(19)27-20-10-4-5-11-20/h3,6,9,12,20-22,26H,1-2,4-5,7-8,10-11,13-18H2/t21-,22-/m1/s1
• InChIKey: FOEOJSLSMDNCDU-FGZHOGPDSA-N

NAMES AND DATABASE IDS

Names

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

CALCULATED PROPERTIES

JChem

• Acid pKa: 14.224373
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): -0.45474753
• LogD (pH = 7.4): 0.920746
• Log P: 3.7431195
• Molar Refractivity: 110.7683 cm^3
• Polarizability: 43.808838 Å^3
• Polar Surface Area: 35.94 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 1
• Log P: 4.72
• LOG S: -3.12
• Polar Surface Area: 35.94 Å^2
• Rotatable Bonds: 5