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

• ChemBase编号: 545045
• 分子式: C21H30N2O2
• 平均质量: 342.4751
• 单一同位素质量: 342.23072821
• SMILES: N1(C(=O)CCC(C(=O)NCc2cc(ccc2)C)C1)CC1CCCCC1
• Canonical SMILES: O=C(C1CCC(=O)N(C1)CC1CCCCC1)NCc1cccc(c1)C
• InChI: InChI=1S/C21H30N2O2/c1-16-6-5-9-18(12-16)13-22-21(25)19-10-11-20(24)23(15-19)14-17-7-3-2-4-8-17/h5-6,9,12,17,19H,2-4,7-8,10-11,13-15H2,1H3,(H,22,25)
• InChIKey: DXZQYSZIENHYLS-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 15.817774
• 质子受体: 2
• 质子供体: 1
• LogD (pH = 5.5): 3.2361984
• LogD (pH = 7.4): 3.2361987
• Log P: 3.2361987
• 摩尔折射率: 99.9592 cm^3
• 极化性: 38.83076 Å^3
• 极化表面积: 49.41 Å^2
• 可自由旋转的化学键: 5
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 2
• 质子供体: 1
• Log P: 3.86
• LOG S: -4.25
• 极化表面积: 49.41 Å^2
• 可自由旋转的化学键: 5