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

• ChemBase编号: 356731
• 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(CCc2c(F)cccc2)CCC1
• Canonical SMILES: COc1ccc2c(c1)c(C)c([nH]2)C(=O)N1CCCC(C1)CCc1ccccc1F
• InChI: InChI=1S/C24H27FN2O2/c1-16-20-14-19(29-2)11-12-22(20)26-23(16)24(28)27-13-5-6-17(15-27)9-10-18-7-3-4-8-21(18)25/h3-4,7-8,11-12,14,17,26H,5-6,9-10,13,15H2,1-2H3
• InChIKey: UMZPXFZPESTDGV-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-{3-[2-(2-fluorophenyl)ethyl]piperidine-1-carbonyl}-5-methoxy-3-methyl-1H-indole
• IUPAC传统名: 2-{3-[2-(2-fluorophenyl)ethyl]piperidine-1-carbonyl}-5-methoxy-3-methyl-1H-indole
• 别名: 2-({3-[2-(2-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: 43.98181 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