N-[2-(1H-indol-1-yl)ethyl]-N-methyl-1-(pyridin-2-yl)piperidine-3-carboxamide

• ChemBase编号: 820227
• 分子式: C22H26N4O
• 平均质量: 362.46804
• 单一同位素质量: 362.21066147
• SMILES: C1(C(=O)N(CCn2ccc3c2cccc3)C)CN(c2ncccc2)CCC1
• Canonical SMILES: CN(C(=O)C1CCCN(C1)c1ccccn1)CCn1ccc2c1cccc2
• InChI: InChI=1S/C22H26N4O/c1-24(15-16-25-14-11-18-7-2-3-9-20(18)25)22(27)19-8-6-13-26(17-19)21-10-4-5-12-23-21/h2-5,7,9-12,14,19H,6,8,13,15-17H2,1H3
• InChIKey: QVZJTLFFHLETJE-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-[2-(1H-indol-1-yl)ethyl]-N-methyl-1-(pyridin-2-yl)piperidine-3-carboxamide
• IUPAC传统名: N-[2-(indol-1-yl)ethyl]-N-methyl-1-(pyridin-2-yl)piperidine-3-carboxamide
• 别名: N-[2-(1H-indol-1-yl)ethyl]-N-methyl-1-pyridin-2-ylpiperidine-3-carboxamide

理论计算性质

Provided by Chembridge

• 可自由旋转的化学键: 5
• 质子受体: 2
• 质子供体: 0
• Log P: 2.88
• LOG S: -4.3
• 极化表面积: 41.37 Å^2

JChem

• 里宾斯基五规则: true
• 质子受体: 3
• 质子供体: 0
• LogD (pH = 5.5): 2.5719404
• LogD (pH = 7.4): 3.4079778
• Log P: 3.4516613
• 摩尔折射率: 108.5589 cm^3
• 极化性: 42.449577 Å^3
• 极化表面积: 41.37 Å^2
• 可自由旋转的化学键: 5