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

• ChemBase编号: 700589
• 分子式: C23H36N2O2
• 平均质量: 372.54414
• 单一同位素质量: 372.2776784
• SMILES: [C@@H]1([C@@H](CN(CC1)Cc1cc(OC2CCCC2)ccc1)O)N1CCCCCC1
• Canonical SMILES: O[C@@H]1CN(CC[C@H]1N1CCCCCC1)Cc1cccc(c1)OC1CCCC1
• InChI: InChI=1S/C23H36N2O2/c26-23-18-24(15-12-22(23)25-13-5-1-2-6-14-25)17-19-8-7-11-21(16-19)27-20-9-3-4-10-20/h7-8,11,16,20,22-23,26H,1-6,9-10,12-15,17-18H2/t22-,23-/m1/s1
• InChIKey: DNQABVQUXRDZLU-DHIUTWEWSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 14.224435
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): -0.6522159
• LogD (pH = 7.4): 0.88596374
• Log P: 3.7431195
• 摩尔折射率: 110.7683 cm^3
• 极化性: 43.808624 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: -3.23
• 极化表面积: 35.94 Å^2
• 可自由旋转的化学键: 5