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

• ChemBase编号: 343384
• 分子式: C19H27N3O
• 平均质量: 313.43718
• 单一同位素质量: 313.2154125
• SMILES: c1(n(c2c(c1)cccc2)C)C(=O)N(CCN1CCC(CC1)C)C
• Canonical SMILES: CC1CCN(CC1)CCN(C(=O)c1cc2c(n1C)cccc2)C
• InChI: InChI=1S/C19H27N3O/c1-15-8-10-22(11-9-15)13-12-20(2)19(23)18-14-16-6-4-5-7-17(16)21(18)3/h4-7,14-15H,8-13H2,1-3H3
• InChIKey: CDRDVECROAHSCL-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• 质子受体: 2
• 质子供体: 0
• LogD (pH = 5.5): -0.23734328
• LogD (pH = 7.4): 1.5067345
• Log P: 2.669707
• 摩尔折射率: 95.5002 cm^3
• 极化性: 37.53988 Å^3
• 极化表面积: 28.48 Å^2
• 可自由旋转的化学键: 4
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 3
• 质子供体: 0
• Log P: 3.48
• LOG S: -3.5
• 极化表面积: 28.48 Å^2
• 可自由旋转的化学键: 4