1-cycloheptyl-N-[2-(4-methylphenyl)propan-2-yl]-6-oxopiperidine-3-carboxamide

• ChemBase编号: 553660
• 分子式: C23H34N2O2
• 平均质量: 370.52826
• 单一同位素质量: 370.26202834
• SMILES: N1(CC(C(=O)NC(c2ccc(cc2)C)(C)C)CCC1=O)C1CCCCCC1
• Canonical SMILES: O=C(C1CCC(=O)N(C1)C1CCCCCC1)NC(c1ccc(cc1)C)(C)C
• InChI: InChI=1S/C23H34N2O2/c1-17-10-13-19(14-11-17)23(2,3)24-22(27)18-12-15-21(26)25(16-18)20-8-6-4-5-7-9-20/h10-11,13-14,18,20H,4-9,12,15-16H2,1-3H3,(H,24,27)
• InChIKey: ODRIHQMMLZQPBZ-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-cycloheptyl-N-[2-(4-methylphenyl)propan-2-yl]-6-oxopiperidine-3-carboxamide
• IUPAC传统名: 1-cycloheptyl-N-[2-(4-methylphenyl)propan-2-yl]-6-oxopiperidine-3-carboxamide
• 别名: 1-cycloheptyl-N-[1-methyl-1-(4-methylphenyl)ethyl]-6-oxo-3-piperidinecarboxamide

理论计算性质

JChem

• Acid pKa: 14.541877
• 质子受体: 2
• 质子供体: 1
• LogD (pH = 5.5): 4.062906
• LogD (pH = 7.4): 4.0629063
• Log P: 4.0629063
• 摩尔折射率: 108.8864 cm^3
• 极化性: 42.515724 Å^3
• 极化表面积: 49.41 Å^2
• 可自由旋转的化学键: 4
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 2
• 质子供体: 1
• Log P: 4.67
• LOG S: -5.49
• 极化表面积: 49.41 Å^2
• 可自由旋转的化学键: 4