(3R,4R)-1-(5-chloro-3-methyl-1H-indole-2-carbonyl)-4-(4-hydroxypiperidin-1-yl)piperidin-3-ol

• ChemBase编号: 415307
• 分子式: C20H26ClN3O3
• 平均质量: 391.89174
• 单一同位素质量: 391.16626939
• SMILES: c1([nH]c2c(c1C)cc(cc2)Cl)C(=O)N1C[C@H]([C@H](N2CCC(CC2)O)CC1)O
• Canonical SMILES: OC1CCN(CC1)[C@@H]1CCN(C[C@H]1O)C(=O)c1[nH]c2c(c1C)cc(cc2)Cl
• InChI: InChI=1S/C20H26ClN3O3/c1-12-15-10-13(21)2-3-16(15)22-19(12)20(27)24-9-6-17(18(26)11-24)23-7-4-14(25)5-8-23/h2-3,10,14,17-18,22,25-26H,4-9,11H2,1H3/t17-,18-/m1/s1
• InChIKey: MLNNLHCPANSEAI-QZTJIDSGSA-N

名称和登记号

名称

• IUPAC标准名: (3R,4R)-1-(5-chloro-3-methyl-1H-indole-2-carbonyl)-4-(4-hydroxypiperidin-1-yl)piperidin-3-ol
• IUPAC传统名: (3R,4R)-1-(5-chloro-3-methyl-1H-indole-2-carbonyl)-4-(4-hydroxypiperidin-1-yl)piperidin-3-ol
• 别名: (3'R*,4'R*)-1'-[(5-chloro-3-methyl-1H-indol-2-yl)carbonyl]-1,4'-bipiperidine-3',4-diol

理论计算性质

JChem

• Acid pKa: 13.3309
• 质子受体: 4
• 质子供体: 3
• LogD (pH = 5.5): -1.9617865
• LogD (pH = 7.4): -0.25579888
• Log P: 1.0620384
• 摩尔折射率: 106.0123 cm^3
• 极化性: 41.729424 Å^3
• 极化表面积: 79.8 Å^2
• 可自由旋转的化学键: 2
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 3
• Log P: 1.19
• LOG S: -3.83
• 极化表面积: 79.8 Å^2
• 可自由旋转的化学键: 2