1-[(3-chloro-1H-indol-2-yl)methyl]-3-(pyrrolidin-1-ylmethyl)piperidin-3-ol

• ChemBase编号: 646192
• 分子式: C19H26ClN3O
• 平均质量: 347.88224
• 单一同位素质量: 347.17644015
• SMILES: c1(c(c2c([nH]1)cccc2)Cl)CN1CC(CN2CCCC2)(O)CCC1
• Canonical SMILES: Clc1c(CN2CCCC(C2)(O)CN2CCCC2)[nH]c2c1cccc2
• InChI: InChI=1S/C19H26ClN3O/c20-18-15-6-1-2-7-16(15)21-17(18)12-23-11-5-8-19(24,14-23)13-22-9-3-4-10-22/h1-2,6-7,21,24H,3-5,8-14H2
• InChIKey: PAVWOMUXNCVZCU-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-[(3-chloro-1H-indol-2-yl)methyl]-3-(pyrrolidin-1-ylmethyl)piperidin-3-ol
• IUPAC传统名: 1-[(3-chloro-1H-indol-2-yl)methyl]-3-(pyrrolidin-1-ylmethyl)piperidin-3-ol
• 别名: 1-[(3-chloro-1H-indol-2-yl)methyl]-3-(pyrrolidin-1-ylmethyl)piperidin-3-ol

理论计算性质

JChem

• Acid pKa: 13.81962
• 质子受体: 3
• 质子供体: 2
• LogD (pH = 5.5): -1.5656167
• LogD (pH = 7.4): 0.09532385
• Log P: 2.6611235
• 摩尔折射率: 99.3227 cm^3
• 极化性: 39.89961 Å^3
• 极化表面积: 42.5 Å^2
• 可自由旋转的化学键: 4
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 3
• 质子供体: 2
• Log P: 2.96
• LOG S: -3.26
• 极化表面积: 42.5 Å^2
• 可自由旋转的化学键: 4