3,4-dimethyl-N-{[1-(1-methylpiperidin-4-yl)piperidin-4-yl]methyl}-N-(pyridin-4-ylmethyl)benzamide

• ChemBase编号: 434740
• 分子式: C27H38N4O
• 平均质量: 434.61682
• 单一同位素质量: 434.30456186
• SMILES: N(C(=O)c1cc(c(cc1)C)C)(Cc1ccncc1)CC1CCN(C2CCN(CC2)C)CC1
• Canonical SMILES: CN1CCC(CC1)N1CCC(CC1)CN(C(=O)c1ccc(c(c1)C)C)Cc1ccncc1
• InChI: InChI=1S/C27H38N4O/c1-21-4-5-25(18-22(21)2)27(32)31(19-23-6-12-28-13-7-23)20-24-8-16-30(17-9-24)26-10-14-29(3)15-11-26/h4-7,12-13,18,24,26H,8-11,14-17,19-20H2,1-3H3
• InChIKey: FXBSUGVIQQWRQY-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 3,4-dimethyl-N-{[1-(1-methylpiperidin-4-yl)piperidin-4-yl]methyl}-N-(pyridin-4-ylmethyl)benzamide
• IUPAC传统名: 3,4-dimethyl-N-{[1-(1-methylpiperidin-4-yl)piperidin-4-yl]methyl}-N-(pyridin-4-ylmethyl)benzamide
• 别名: 3,4-dimethyl-N-[(1'-methyl-1,4'-bipiperidin-4-yl)methyl]-N-(4-pyridinylmethyl)benzamide

理论计算性质

JChem

• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): -1.8752723
• LogD (pH = 7.4): 0.5591491
• Log P: 3.3190947
• 摩尔折射率: 133.1881 cm^3
• 极化性: 50.939808 Å^3
• 极化表面积: 39.68 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: 4
• 质子供体: 0
• Log P: 2.89
• LOG S: -3.38
• 极化表面积: 39.68 Å^2
• 可自由旋转的化学键: 6