1,4-dimethyl-N-[2-(3-phenylpiperidin-1-yl)ethyl]-1H-indole-2-carboxamide

• ChemBase编号: 643382
• 分子式: C24H29N3O
• 平均质量: 375.50656
• 单一同位素质量: 375.23106256
• SMILES: c1(n(c2c(c1)c(ccc2)C)C)C(=O)NCCN1CC(c2ccccc2)CCC1
• Canonical SMILES: O=C(c1cc2c(n1C)cccc2C)NCCN1CCCC(C1)c1ccccc1
• InChI: InChI=1S/C24H29N3O/c1-18-8-6-12-22-21(18)16-23(26(22)2)24(28)25-13-15-27-14-7-11-20(17-27)19-9-4-3-5-10-19/h3-6,8-10,12,16,20H,7,11,13-15,17H2,1-2H3,(H,25,28)
• InChIKey: XCTOGMGHWQIHSQ-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1,4-dimethyl-N-[2-(3-phenylpiperidin-1-yl)ethyl]-1H-indole-2-carboxamide
• IUPAC传统名: 1,4-dimethyl-N-[2-(3-phenylpiperidin-1-yl)ethyl]indole-2-carboxamide
• 别名: 1,4-dimethyl-N-[2-(3-phenylpiperidin-1-yl)ethyl]-1H-indole-2-carboxamide

理论计算性质

JChem

• Acid pKa: 16.060366
• 质子受体: 2
• 质子供体: 1
• LogD (pH = 5.5): 1.4551041
• LogD (pH = 7.4): 3.2269597
• Log P: 4.1712103
• 摩尔折射率: 115.6627 cm^3
• 极化性: 45.16479 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: 2
• 质子供体: 1
• Log P: 3.63
• LOG S: -5.04
• 极化表面积: 37.27 Å^2
• 可自由旋转的化学键: 5