2-(dimethylamino)-N-ethyl-N-{[1-(1-methylpiperidin-4-yl)piperidin-4-yl]methyl}benzamide

• ChemBase编号: 559937
• 分子式: C23H38N4O
• 平均质量: 386.57402
• 单一同位素质量: 386.30456186
• SMILES: c1(C(=O)N(CC2CCN(C3CCN(CC3)C)CC2)CC)c(N(C)C)cccc1
• Canonical SMILES: CCN(C(=O)c1ccccc1N(C)C)CC1CCN(CC1)C1CCN(CC1)C
• InChI: InChI=1S/C23H38N4O/c1-5-26(23(28)21-8-6-7-9-22(21)24(2)3)18-19-10-16-27(17-11-19)20-12-14-25(4)15-13-20/h6-9,19-20H,5,10-18H2,1-4H3
• InChIKey: GCPSPEKLNNRKKB-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-(dimethylamino)-N-ethyl-N-{[1-(1-methylpiperidin-4-yl)piperidin-4-yl]methyl}benzamide
• IUPAC传统名: 2-(dimethylamino)-N-ethyl-N-{[1-(1-methylpiperidin-4-yl)piperidin-4-yl]methyl}benzamide
• 别名: 2-(dimethylamino)-N-ethyl-N-[(1'-methyl-1,4'-bipiperidin-4-yl)methyl]benzamide

理论计算性质

JChem

• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): -2.8347986
• LogD (pH = 7.4): -0.5080274
• Log P: 2.250303
• 摩尔折射率: 119.8272 cm^3
• 极化性: 45.373993 Å^3
• 极化表面积: 30.03 Å^2
• 可自由旋转的化学键: 6
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 3
• 质子供体: 0
• Log P: 1.92
• LOG S: -2.1
• 极化表面积: 30.03 Å^2
• 可自由旋转的化学键: 4