(3S,4S)-4-(4-fluorophenyl)-1-(5-methyl-1H-indole-2-carbonyl)piperidin-3-ol

• ChemBase编号: 430054
• 分子式: C21H21FN2O2
• 平均质量: 352.4020432
• 单一同位素质量: 352.15870614
• SMILES: c1(C(=O)N2C[C@H]([C@@H](CC2)c2ccc(cc2)F)O)[nH]c2c(c1)cc(cc2)C
• Canonical SMILES: O[C@@H]1CN(CC[C@H]1c1ccc(cc1)F)C(=O)c1cc2c([nH]1)ccc(c2)C
• InChI: InChI=1S/C21H21FN2O2/c1-13-2-7-18-15(10-13)11-19(23-18)21(26)24-9-8-17(20(25)12-24)14-3-5-16(22)6-4-14/h2-7,10-11,17,20,23,25H,8-9,12H2,1H3/t17-,20+/m0/s1
• InChIKey: QHJUTLCIFZLRAU-FXAWDEMLSA-N

名称和登记号

名称

• IUPAC标准名: (3S,4S)-4-(4-fluorophenyl)-1-(5-methyl-1H-indole-2-carbonyl)piperidin-3-ol
• IUPAC传统名: (3S,4S)-4-(4-fluorophenyl)-1-(5-methyl-1H-indole-2-carbonyl)piperidin-3-ol
• 别名: (3S*,4S*)-4-(4-fluorophenyl)-1-[(5-methyl-1H-indol-2-yl)carbonyl]piperidin-3-ol

理论计算性质

JChem

• Acid pKa: 12.581602
• 质子受体: 2
• 质子供体: 2
• LogD (pH = 5.5): 3.2203639
• LogD (pH = 7.4): 3.2203615
• Log P: 3.220364
• 摩尔折射率: 99.2215 cm^3
• 极化性: 38.47113 Å^3
• 极化表面积: 56.33 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: 2
• 质子供体: 2
• Log P: 3.34
• LOG S: -4.62
• 极化表面积: 56.33 Å^2
• 可自由旋转的化学键: 2