(3R,4R)-1-[(7-chloro-3-methyl-1H-indol-2-yl)methyl]-4-(morpholin-4-yl)piperidin-3-ol

• ChemBase编号: 501075
• 分子式: C19H26ClN3O2
• 平均质量: 363.88164
• 单一同位素质量: 363.17135477
• SMILES: c1([nH]c2c(c1C)cccc2Cl)CN1C[C@H]([C@H](N2CCOCC2)CC1)O
• Canonical SMILES: O[C@@H]1CN(CC[C@H]1N1CCOCC1)Cc1[nH]c2c(c1C)cccc2Cl
• InChI: InChI=1S/C19H26ClN3O2/c1-13-14-3-2-4-15(20)19(14)21-16(13)11-22-6-5-17(18(24)12-22)23-7-9-25-10-8-23/h2-4,17-18,21,24H,5-12H2,1H3/t17-,18-/m1/s1
• InChIKey: ICTZMQPANPFLPG-QZTJIDSGSA-N

名称和登记号

名称

• IUPAC标准名: (3R,4R)-1-[(7-chloro-3-methyl-1H-indol-2-yl)methyl]-4-(morpholin-4-yl)piperidin-3-ol
• IUPAC传统名: (3R,4R)-1-[(7-chloro-3-methyl-1H-indol-2-yl)methyl]-4-(morpholin-4-yl)piperidin-3-ol
• 别名: (3R*,4R*)-1-[(7-chloro-3-methyl-1H-indol-2-yl)methyl]-4-(4-morpholinyl)-3-piperidinol

理论计算性质

JChem

• Acid pKa: 14.207981
• 质子受体: 4
• 质子供体: 2
• LogD (pH = 5.5): -0.77302223
• LogD (pH = 7.4): 1.3865616
• Log P: 2.1688828
• 摩尔折射率: 101.0334 cm^3
• 极化性: 40.495502 Å^3
• 极化表面积: 51.73 Å^2
• 可自由旋转的化学键: 3
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 2
• Log P: 2.87
• LOG S: -2.24
• 极化表面积: 51.73 Å^2
• 可自由旋转的化学键: 3