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

• ChemBase编号: 738391
• 分子式: C24H28N2O
• 平均质量: 360.49192
• 单一同位素质量: 360.22016353
• SMILES: c1([nH]c2c(c1C)cccc2)C(=O)N1CC(CCc2c(C)cccc2)CCC1
• Canonical SMILES: Cc1ccccc1CCC1CCCN(C1)C(=O)c1[nH]c2c(c1C)cccc2
• InChI: InChI=1S/C24H28N2O/c1-17-8-3-4-10-20(17)14-13-19-9-7-15-26(16-19)24(27)23-18(2)21-11-5-6-12-22(21)25-23/h3-6,8,10-12,19,25H,7,9,13-16H2,1-2H3
• InChIKey: ZRQZHALWQFFTRW-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 13.518196
• 质子受体: 1
• 质子供体: 1
• LogD (pH = 5.5): 5.5551243
• LogD (pH = 7.4): 5.5551243
• Log P: 5.5551243
• 摩尔折射率: 111.8868 cm^3
• 极化性: 43.65213 Å^3
• 极化表面积: 36.1 Å^2
• 可自由旋转的化学键: 4
• 里宾斯基五规则: false

Provided by Chembridge

• 质子受体: 1
• 质子供体: 1
• Log P: 4.38
• LOG S: -5.57
• 极化表面积: 36.1 Å^2
• 可自由旋转的化学键: 4