1-(cyclohexylmethyl)-N-[(4-ethylphenyl)methyl]-N-methyl-6-oxopiperidine-3-carboxamide

• ChemBase编号: 553945
• 分子式: C23H34N2O2
• 平均质量: 370.52826
• 单一同位素质量: 370.26202834
• SMILES: N1(C(=O)CCC(C(=O)N(Cc2ccc(cc2)CC)C)C1)CC1CCCCC1
• Canonical SMILES: CCc1ccc(cc1)CN(C(=O)C1CCC(=O)N(C1)CC1CCCCC1)C
• InChI: InChI=1S/C23H34N2O2/c1-3-18-9-11-20(12-10-18)15-24(2)23(27)21-13-14-22(26)25(17-21)16-19-7-5-4-6-8-19/h9-12,19,21H,3-8,13-17H2,1-2H3
• InChIKey: FCOZSDWIANHHQU-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-(cyclohexylmethyl)-N-[(4-ethylphenyl)methyl]-N-methyl-6-oxopiperidine-3-carboxamide
• IUPAC传统名: 1-(cyclohexylmethyl)-N-[(4-ethylphenyl)methyl]-N-methyl-6-oxopiperidine-3-carboxamide
• 别名: 1-(cyclohexylmethyl)-N-(4-ethylbenzyl)-N-methyl-6-oxo-3-piperidinecarboxamide

理论计算性质

JChem

• 质子受体: 2
• 质子供体: 0
• LogD (pH = 5.5): 3.904443
• LogD (pH = 7.4): 3.9044433
• Log P: 3.9044433
• 摩尔折射率: 109.4569 cm^3
• 极化性: 42.515728 Å^3
• 极化表面积: 40.62 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: 2
• 质子供体: 0
• Log P: 4.57
• LOG S: -4.18
• 极化表面积: 40.62 Å^2
• 可自由旋转的化学键: 5