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

• ChemBase编号: 353385
• 分子式: C23H27N3O
• 平均质量: 361.47998
• 单一同位素质量: 361.2154125
• SMILES: c1(n(c2c(c1)cccc2)C)C(=O)NC1CN(CCc2ccccc2)CCC1
• Canonical SMILES: O=C(c1cc2c(n1C)cccc2)NC1CCCN(C1)CCc1ccccc1
• InChI: InChI=1S/C23H27N3O/c1-25-21-12-6-5-10-19(21)16-22(25)23(27)24-20-11-7-14-26(17-20)15-13-18-8-3-2-4-9-18/h2-6,8-10,12,16,20H,7,11,13-15,17H2,1H3,(H,24,27)
• InChIKey: SYJFJRQMQYASOE-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 15.984493
• 质子受体: 2
• 质子供体: 1
• LogD (pH = 5.5): 1.0708979
• LogD (pH = 7.4): 2.8427334
• Log P: 3.7873447
• 摩尔折射率: 110.4917 cm^3
• 极化性: 43.4005 Å^3
• 极化表面积: 37.27 Å^2
• 可自由旋转的化学键: 5
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 3
• 质子供体: 1
• Log P: 4.88
• LOG S: -5.37
• 极化表面积: 37.27 Å^2
• 可自由旋转的化学键: 5