4-cyclopentanecarbonyl-5-methyl-1-(3-methylphenyl)piperazin-2-one

• ChemBase编号: 389827
• 分子式: C18H24N2O2
• 平均质量: 300.39536
• 单一同位素质量: 300.18377802
• SMILES: N1(C(=O)C2CCCC2)CC(=O)N(CC1C)c1cc(ccc1)C
• Canonical SMILES: Cc1cccc(c1)N1CC(C)N(CC1=O)C(=O)C1CCCC1
• InChI: InChI=1S/C18H24N2O2/c1-13-6-5-9-16(10-13)20-11-14(2)19(12-17(20)21)18(22)15-7-3-4-8-15/h5-6,9-10,14-15H,3-4,7-8,11-12H2,1-2H3
• InChIKey: ACKYVBYFUADQKC-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 4-cyclopentanecarbonyl-5-methyl-1-(3-methylphenyl)piperazin-2-one
• IUPAC传统名: 4-cyclopentanecarbonyl-5-methyl-1-(3-methylphenyl)piperazin-2-one
• 别名: 4-(cyclopentylcarbonyl)-5-methyl-1-(3-methylphenyl)-2-piperazinone

理论计算性质

JChem

• Acid pKa: 15.290636
• 质子受体: 2
• 质子供体: 0
• LogD (pH = 5.5): 2.6208198
• LogD (pH = 7.4): 2.62082
• Log P: 2.62082
• 摩尔折射率: 85.8293 cm^3
• 极化性: 33.29523 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: 2.9
• LOG S: -3.87
• 极化表面积: 40.62 Å^2
• 可自由旋转的化学键: 2