5-methoxy-3-methyl-N-[1-(2-phenylethyl)piperidin-3-yl]-1H-indole-2-carboxamide

• ChemBase编号: 844220
• 分子式: C24H29N3O2
• 平均质量: 391.50596
• 单一同位素质量: 391.22597718
• SMILES: c1([nH]c2c(c1C)cc(cc2)OC)C(=O)NC1CN(CCc2ccccc2)CCC1
• Canonical SMILES: COc1ccc2c(c1)c(C)c([nH]2)C(=O)NC1CCCN(C1)CCc1ccccc1
• InChI: InChI=1S/C24H29N3O2/c1-17-21-15-20(29-2)10-11-22(21)26-23(17)24(28)25-19-9-6-13-27(16-19)14-12-18-7-4-3-5-8-18/h3-5,7-8,10-11,15,19,26H,6,9,12-14,16H2,1-2H3,(H,25,28)
• InChIKey: YCIFKUBLGKDLLV-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 5-methoxy-3-methyl-N-[1-(2-phenylethyl)piperidin-3-yl]-1H-indole-2-carboxamide
• IUPAC传统名: 5-methoxy-3-methyl-N-[1-(2-phenylethyl)piperidin-3-yl]-1H-indole-2-carboxamide
• 别名: 5-methoxy-3-methyl-N-[1-(2-phenylethyl)-3-piperidinyl]-1H-indole-2-carboxamide

理论计算性质

JChem

• Acid pKa: 13.8255205
• 质子受体: 3
• 质子供体: 2
• LogD (pH = 5.5): 1.1632329
• LogD (pH = 7.4): 2.9320605
• Log P: 3.9194188
• 摩尔折射率: 117.0994 cm^3
• 极化性: 45.890255 Å^3
• 极化表面积: 57.36 Å^2
• 可自由旋转的化学键: 6
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 3
• 质子供体: 2
• Log P: 4.57
• LOG S: -5.15
• 极化表面积: 57.36 Å^2
• 可自由旋转的化学键: 5