2-{3-[2-(4-fluorophenyl)ethyl]piperidine-1-carbonyl}-5-methoxy-3-methyl-1H-indole

• ChemBase编号: 840956
• 分子式: C24H27FN2O2
• 平均质量: 394.4817832
• 单一同位素质量: 394.20565633
• SMILES: c1([nH]c2c(c1C)cc(cc2)OC)C(=O)N1CC(CCc2ccc(F)cc2)CCC1
• Canonical SMILES: COc1ccc2c(c1)c(C)c([nH]2)C(=O)N1CCCC(C1)CCc1ccc(cc1)F
• InChI: InChI=1S/C24H27FN2O2/c1-16-21-14-20(29-2)11-12-22(21)26-23(16)24(28)27-13-3-4-18(15-27)6-5-17-7-9-19(25)10-8-17/h7-12,14,18,26H,3-6,13,15H2,1-2H3
• InChIKey: ZUUMBWHUXUKMIW-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-{3-[2-(4-fluorophenyl)ethyl]piperidine-1-carbonyl}-5-methoxy-3-methyl-1H-indole
• IUPAC传统名: 2-{3-[2-(4-fluorophenyl)ethyl]piperidine-1-carbonyl}-5-methoxy-3-methyl-1H-indole
• 别名: 2-({3-[2-(4-fluorophenyl)ethyl]-1-piperidinyl}carbonyl)-5-methoxy-3-methyl-1H-indole

理论计算性质

JChem

• Acid pKa: 13.793243
• 质子受体: 2
• 质子供体: 1
• LogD (pH = 5.5): 5.0267334
• LogD (pH = 7.4): 5.0267334
• Log P: 5.026734
• 摩尔折射率: 113.5252 cm^3
• 极化性: 43.980038 Å^3
• 极化表面积: 45.33 Å^2
• 可自由旋转的化学键: 5
• 里宾斯基五规则: false

Provided by Chembridge

• 质子受体: 2
• 质子供体: 1
• Log P: 3.89
• LOG S: -5.4
• 极化表面积: 45.33 Å^2
• 可自由旋转的化学键: 5