N-ethyl-N-{[1-(1-methylpiperidin-4-yl)piperidin-4-yl]methyl}quinoline-3-carboxamide

• ChemBase编号: 452561
• 分子式: C24H34N4O
• 平均质量: 394.55296
• 单一同位素质量: 394.27326173
• SMILES: c1(C(=O)N(CC2CCN(C3CCN(CC3)C)CC2)CC)cc2c(nc1)cccc2
• Canonical SMILES: CCN(C(=O)c1cnc2c(c1)cccc2)CC1CCN(CC1)C1CCN(CC1)C
• InChI: InChI=1S/C24H34N4O/c1-3-27(24(29)21-16-20-6-4-5-7-23(20)25-17-21)18-19-8-14-28(15-9-19)22-10-12-26(2)13-11-22/h4-7,16-17,19,22H,3,8-15,18H2,1-2H3
• InChIKey: WYLFLHFHSXIPKE-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-ethyl-N-{[1-(1-methylpiperidin-4-yl)piperidin-4-yl]methyl}quinoline-3-carboxamide
• IUPAC传统名: N-ethyl-N-{[1-(1-methylpiperidin-4-yl)piperidin-4-yl]methyl}quinoline-3-carboxamide
• 别名: N-ethyl-N-[(1'-methyl-1,4'-bipiperidin-4-yl)methyl]-3-quinolinecarboxamide

理论计算性质

JChem

• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): -2.7862015
• LogD (pH = 7.4): -0.45842937
• Log P: 2.299914
• 摩尔折射率: 119.3199 cm^3
• 极化性: 47.201603 Å^3
• 极化表面积: 39.68 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: 4
• 质子供体: 0
• Log P: 1.72
• LOG S: -2.62
• 极化表面积: 39.68 Å^2
• 可自由旋转的化学键: 4