N-ethyl-N-{[1-(1-methylpiperidin-4-yl)piperidin-4-yl]methyl}-4-phenylbenzamide

• ChemBase编号: 438738
• 分子式: C27H37N3O
• 平均质量: 419.60218
• 单一同位素质量: 419.29366282
• SMILES: C(=O)(N(CC1CCN(C2CCN(CC2)C)CC1)CC)c1ccc(cc1)c1ccccc1
• Canonical SMILES: CCN(C(=O)c1ccc(cc1)c1ccccc1)CC1CCN(CC1)C1CCN(CC1)C
• InChI: InChI=1S/C27H37N3O/c1-3-29(21-22-13-19-30(20-14-22)26-15-17-28(2)18-16-26)27(31)25-11-9-24(10-12-25)23-7-5-4-6-8-23/h4-12,22,26H,3,13-21H2,1-2H3
• InChIKey: KLZCEMIMDBJZHW-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}-4-phenylbenzamide
• IUPAC传统名: N-ethyl-N-{[1-(1-methylpiperidin-4-yl)piperidin-4-yl]methyl}-4-phenylbenzamide
• 别名: N-ethyl-N-[(1'-methyl-1,4'-bipiperidin-4-yl)methyl]-4-biphenylcarboxamide

理论计算性质

JChem

• 可自由旋转的化学键: 6
• 里宾斯基五规则: true
• 质子受体: 3
• 质子供体: 0
• LogD (pH = 5.5): -1.2952818
• LogD (pH = 7.4): 1.0311583
• Log P: 3.7894845
• 摩尔折射率: 130.5348 cm^3
• 极化性: 51.579674 Å^3
• 极化表面积: 26.79 Å^2

Provided by Chembridge

• 可自由旋转的化学键: 5
• 质子受体: 3
• 质子供体: 0
• Log P: 3.33
• LOG S: -3.69
• 极化表面积: 26.79 Å^2