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

• ChemBase编号: 456053
• 分子式: C21H21FN2O3
• 平均质量: 368.4014432
• 单一同位素质量: 368.15362076
• SMILES: c1(C(=O)N2C[C@H]([C@@H](CC2)c2ccc(cc2)F)O)[nH]c2c(c1)cc(cc2)OC
• Canonical SMILES: COc1ccc2c(c1)cc([nH]2)C(=O)N1CC[C@H]([C@@H](C1)O)c1ccc(cc1)F
• InChI: InChI=1S/C21H21FN2O3/c1-27-16-6-7-18-14(10-16)11-19(23-18)21(26)24-9-8-17(20(25)12-24)13-2-4-15(22)5-3-13/h2-7,10-11,17,20,23,25H,8-9,12H2,1H3/t17-,20+/m0/s1
• InChIKey: FLJIFAXHUAGNHZ-FXAWDEMLSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 12.647309
• 质子受体: 3
• 质子供体: 2
• LogD (pH = 5.5): 2.5492713
• LogD (pH = 7.4): 2.5492692
• Log P: 2.5492713
• 摩尔折射率: 100.6435 cm^3
• 极化性: 39.22969 Å^3
• 极化表面积: 65.56 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: 3
• 质子供体: 2
• Log P: 2.86
• LOG S: -4.33
• 极化表面积: 65.56 Å^2
• 可自由旋转的化学键: 3