N-cyclohexyl-2-(1-cyclopentyl-3-oxopiperazin-2-yl)-N-methylacetamide

• ChemBase编号: 366045
• 分子式: C18H31N3O2
• 平均质量: 321.45764
• 单一同位素质量: 321.24162725
• SMILES: C1(CC(=O)N(C2CCCCC2)C)N(C2CCCC2)CCNC1=O
• Canonical SMILES: O=C1NCCN(C1CC(=O)N(C1CCCCC1)C)C1CCCC1
• InChI: InChI=1S/C18H31N3O2/c1-20(14-7-3-2-4-8-14)17(22)13-16-18(23)19-11-12-21(16)15-9-5-6-10-15/h14-16H,2-13H2,1H3,(H,19,23)
• InChIKey: BJXFWLZKMCXLRX-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-cyclohexyl-2-(1-cyclopentyl-3-oxopiperazin-2-yl)-N-methylacetamide
• IUPAC传统名: N-cyclohexyl-2-(1-cyclopentyl-3-oxopiperazin-2-yl)-N-methylacetamide
• 别名: N-cyclohexyl-2-(1-cyclopentyl-3-oxo-2-piperazinyl)-N-methylacetamide

理论计算性质

JChem

• Acid pKa: 14.50673
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): -0.29444194
• LogD (pH = 7.4): 1.3155384
• Log P: 1.6346955
• 摩尔折射率: 90.3949 cm^3
• 极化性: 35.6418 Å^3
• 极化表面积: 52.65 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: 3
• 质子供体: 1
• Log P: 2.97
• LOG S: -1.42
• 极化表面积: 52.65 Å^2
• 可自由旋转的化学键: 4