N-{[1-(dimethylamino)cyclohexyl]methyl}-6-oxo-1-(2-phenylethyl)piperidine-3-carboxamide

• ChemBase编号: 480799
• 分子式: C23H35N3O2
• 平均质量: 385.5429
• 单一同位素质量: 385.27292738
• SMILES: N1(C(=O)CCC(C(=O)NCC2(N(C)C)CCCCC2)C1)CCc1ccccc1
• Canonical SMILES: O=C(C1CCC(=O)N(C1)CCc1ccccc1)NCC1(CCCCC1)N(C)C
• InChI: InChI=1S/C23H35N3O2/c1-25(2)23(14-7-4-8-15-23)18-24-22(28)20-11-12-21(27)26(17-20)16-13-19-9-5-3-6-10-19/h3,5-6,9-10,20H,4,7-8,11-18H2,1-2H3,(H,24,28)
• InChIKey: NWHGLFWCKRVKFW-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-{[1-(dimethylamino)cyclohexyl]methyl}-6-oxo-1-(2-phenylethyl)piperidine-3-carboxamide
• IUPAC传统名: N-{[1-(dimethylamino)cyclohexyl]methyl}-6-oxo-1-(2-phenylethyl)piperidine-3-carboxamide
• 别名: N-{[1-(dimethylamino)cyclohexyl]methyl}-6-oxo-1-(2-phenylethyl)-3-piperidinecarboxamide

理论计算性质

JChem

• Acid pKa: 15.920018
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): -0.73905927
• LogD (pH = 7.4): 0.56744605
• Log P: 2.638839
• 摩尔折射率: 112.8509 cm^3
• 极化性: 44.122627 Å^3
• 极化表面积: 52.65 Å^2
• 可自由旋转的化学键: 7
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 3
• 质子供体: 1
• Log P: 3.55
• LOG S: -2.84
• 极化表面积: 52.65 Å^2
• 可自由旋转的化学键: 6