[(3R,5R)-1-(3-chloro-1H-indole-2-carbonyl)-5-(pyrrolidin-1-ylmethyl)piperidin-3-yl]methanol

• ChemBase编号: 534019
• 分子式: C20H26ClN3O2
• 平均质量: 375.89234
• 单一同位素质量: 375.17135477
• SMILES: c1([nH]c2c(c1Cl)cccc2)C(=O)N1C[C@@H](CN2CCCC2)C[C@H](C1)CO
• Canonical SMILES: OC[C@@H]1C[C@H](CN2CCCC2)CN(C1)C(=O)c1[nH]c2c(c1Cl)cccc2
• InChI: InChI=1S/C20H26ClN3O2/c21-18-16-5-1-2-6-17(16)22-19(18)20(26)24-11-14(9-15(12-24)13-25)10-23-7-3-4-8-23/h1-2,5-6,14-15,22,25H,3-4,7-13H2/t14-,15-/m1/s1
• InChIKey: GPOLVAVOXMEDCK-HUUCEWRRSA-N

名称和登记号

名称

• IUPAC标准名: [(3R,5R)-1-(3-chloro-1H-indole-2-carbonyl)-5-(pyrrolidin-1-ylmethyl)piperidin-3-yl]methanol
• IUPAC传统名: [(3R,5R)-1-(3-chloro-1H-indole-2-carbonyl)-5-(pyrrolidin-1-ylmethyl)piperidin-3-yl]methanol
• 别名: [(3R*,5R*)-1-[(3-chloro-1H-indol-2-yl)carbonyl]-5-(pyrrolidin-1-ylmethyl)piperidin-3-yl]methanol

理论计算性质

JChem

• Acid pKa: 11.288592
• 质子受体: 3
• 质子供体: 2
• LogD (pH = 5.5): -1.5977318
• LogD (pH = 7.4): -0.34905928
• Log P: 1.6436381
• 摩尔折射率: 104.7114 cm^3
• 极化性: 41.215042 Å^3
• 极化表面积: 59.57 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: 1.15
• LOG S: -4.4
• 极化表面积: 59.57 Å^2
• 可自由旋转的化学键: 4