4-cyclopentanecarbonyl-1-(2-methylphenyl)piperazin-2-one

• ChemBase编号: 530971
• 分子式: C17H22N2O2
• 平均质量: 286.36878
• 单一同位素质量: 286.16812795
• SMILES: N1(C(=O)CN(C(=O)C2CCCC2)CC1)c1c(C)cccc1
• Canonical SMILES: O=C(C1CCCC1)N1CCN(C(=O)C1)c1ccccc1C
• InChI: InChI=1S/C17H22N2O2/c1-13-6-2-5-9-15(13)19-11-10-18(12-16(19)20)17(21)14-7-3-4-8-14/h2,5-6,9,14H,3-4,7-8,10-12H2,1H3
• InChIKey: JCUFBGFGXLRUIY-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 4-cyclopentanecarbonyl-1-(2-methylphenyl)piperazin-2-one
• IUPAC传统名: 4-cyclopentanecarbonyl-1-(2-methylphenyl)piperazin-2-one
• 别名: 4-(cyclopentylcarbonyl)-1-(2-methylphenyl)-2-piperazinone

理论计算性质

JChem

• Acid pKa: 15.300952
• 质子受体: 2
• 质子供体: 0
• LogD (pH = 5.5): 2.2042449
• LogD (pH = 7.4): 2.204245
• Log P: 2.204245
• 摩尔折射率: 81.4105 cm^3
• 极化性: 31.454958 Å^3
• 极化表面积: 40.62 Å^2
• 可自由旋转的化学键: 2
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 2
• 质子供体: 0
• Log P: 2.41
• LOG S: -3.35
• 极化表面积: 40.62 Å^2
• 可自由旋转的化学键: 2