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

• ChemBase编号: 747289
• 分子式: C23H36N2O2
• 平均质量: 372.54414
• 单一同位素质量: 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

名称和登记号

名称

• IUPAC标准名: (3R,4R)-4-(azepan-1-yl)-1-{[2-(cyclopentyloxy)phenyl]methyl}piperidin-3-ol
• IUPAC传统名: (3R,4R)-4-(azepan-1-yl)-1-{[2-(cyclopentyloxy)phenyl]methyl}piperidin-3-ol
• 别名: (3R*,4R*)-4-(1-azepanyl)-1-[2-(cyclopentyloxy)benzyl]-3-piperidinol

理论计算性质

JChem

• Acid pKa: 14.224373
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): -0.45474753
• LogD (pH = 7.4): 0.920746
• Log P: 3.7431195
• 摩尔折射率: 110.7683 cm^3
• 极化性: 43.808838 Å^3
• 极化表面积: 35.94 Å^2
• 可自由旋转的化学键: 5
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 1
• Log P: 4.72
• LOG S: -3.12
• 极化表面积: 35.94 Å^2
• 可自由旋转的化学键: 5