(3S,4S)-1-(5-chloro-3-phenyl-1H-indole-2-carbonyl)-4-methylpiperidine-3,4-diol

• ChemBase编号: 429525
• 分子式: C21H21ClN2O3
• 平均质量: 384.85604
• 单一同位素质量: 384.12407022
• SMILES: c1(c(c2c([nH]1)ccc(c2)Cl)c1ccccc1)C(=O)N1C[C@@H]([C@](CC1)(O)C)O
• Canonical SMILES: Clc1ccc2c(c1)c(c1ccccc1)c([nH]2)C(=O)N1CC[C@]([C@H](C1)O)(C)O
• InChI: InChI=1S/C21H21ClN2O3/c1-21(27)9-10-24(12-17(21)25)20(26)19-18(13-5-3-2-4-6-13)15-11-14(22)7-8-16(15)23-19/h2-8,11,17,23,25,27H,9-10,12H2,1H3/t17-,21-/m0/s1
• InChIKey: PJMMRBMGGWTWTK-UWJYYQICSA-N

名称和登记号

名称

• IUPAC标准名: (3S,4S)-1-(5-chloro-3-phenyl-1H-indole-2-carbonyl)-4-methylpiperidine-3,4-diol
• IUPAC传统名: (3S,4S)-1-(5-chloro-3-phenyl-1H-indole-2-carbonyl)-4-methylpiperidine-3,4-diol
• 别名: (3S*,4S*)-1-[(5-chloro-3-phenyl-1H-indol-2-yl)carbonyl]-4-methylpiperidine-3,4-diol

理论计算性质

JChem

• Acid pKa: 12.249228
• 质子受体: 3
• 质子供体: 3
• LogD (pH = 5.5): 2.4496129
• LogD (pH = 7.4): 2.4496076
• Log P: 2.449613
• 摩尔折射率: 105.2944 cm^3
• 极化性: 42.746044 Å^3
• 极化表面积: 76.56 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: 3
• 质子供体: 3
• Log P: 1.62
• LOG S: -3.39
• 极化表面积: 76.56 Å^2
• 可自由旋转的化学键: 2