2,6-dimethyl-N-{[1-(pyrrolidin-1-yl)cyclohexyl]methyl}quinoline-4-carboxamide

• ChemBase编号: 851585
• 分子式: C23H31N3O
• 平均质量: 365.51174
• 单一同位素质量: 365.24671263
• SMILES: c1(c2c(nc(c1)C)ccc(c2)C)C(=O)NCC1(N2CCCC2)CCCCC1
• Canonical SMILES: Cc1ccc2c(c1)c(cc(n2)C)C(=O)NCC1(CCCCC1)N1CCCC1
• InChI: InChI=1S/C23H31N3O/c1-17-8-9-21-19(14-17)20(15-18(2)25-21)22(27)24-16-23(10-4-3-5-11-23)26-12-6-7-13-26/h8-9,14-15H,3-7,10-13,16H2,1-2H3,(H,24,27)
• InChIKey: LQQKQXZFDLHRDT-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2,6-dimethyl-N-{[1-(pyrrolidin-1-yl)cyclohexyl]methyl}quinoline-4-carboxamide
• IUPAC传统名: 2,6-dimethyl-N-{[1-(pyrrolidin-1-yl)cyclohexyl]methyl}quinoline-4-carboxamide
• 别名: 2,6-dimethyl-N-{[1-(1-pyrrolidinyl)cyclohexyl]methyl}-4-quinolinecarboxamide

理论计算性质

JChem

• Acid pKa: 15.199154
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 0.5717591
• LogD (pH = 7.4): 1.7269424
• Log P: 3.9974897
• 摩尔折射率: 110.051 cm^3
• 极化性: 43.67426 Å^3
• 极化表面积: 45.23 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: 1
• Log P: 4.22
• LOG S: -5.47
• 极化表面积: 45.23 Å^2
• 可自由旋转的化学键: 4