1-cycloheptyl-N-[(2-methylphenyl)methyl]-6-oxopiperidine-3-carboxamide

• ChemBase编号: 509384
• 分子式: C21H30N2O2
• 平均质量: 342.4751
• 单一同位素质量: 342.23072821
• SMILES: N1(CC(C(=O)NCc2c(C)cccc2)CCC1=O)C1CCCCCC1
• Canonical SMILES: O=C(C1CCC(=O)N(C1)C1CCCCCC1)NCc1ccccc1C
• InChI: InChI=1S/C21H30N2O2/c1-16-8-6-7-9-17(16)14-22-21(25)18-12-13-20(24)23(15-18)19-10-4-2-3-5-11-19/h6-9,18-19H,2-5,10-15H2,1H3,(H,22,25)
• InChIKey: LHFGJVOPDKDQJL-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 15.819139
• 质子受体: 2
• 质子供体: 1
• LogD (pH = 5.5): 3.3657544
• LogD (pH = 7.4): 3.3657546
• Log P: 3.3657546
• 摩尔折射率: 99.8294 cm^3
• 极化性: 38.83099 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: 3.91
• LOG S: -4.27
• 极化表面积: 49.41 Å^2
• 可自由旋转的化学键: 4