4-(5-chloro-2-methylbenzoyl)-1-phenylpiperazin-2-one

• ChemBase编号: 658076
• 分子式: C18H17ClN2O2
• 平均质量: 328.79278
• 单一同位素质量: 328.09785547
• SMILES: N1(C(=O)c2c(ccc(c2)Cl)C)CC(=O)N(CC1)c1ccccc1
• Canonical SMILES: Clc1ccc(c(c1)C(=O)N1CCN(C(=O)C1)c1ccccc1)C
• InChI: InChI=1S/C18H17ClN2O2/c1-13-7-8-14(19)11-16(13)18(23)20-9-10-21(17(22)12-20)15-5-3-2-4-6-15/h2-8,11H,9-10,12H2,1H3
• InChIKey: WMCUHWOXTSDJHO-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 4-(5-chloro-2-methylbenzoyl)-1-phenylpiperazin-2-one
• IUPAC传统名: 4-(5-chloro-2-methylbenzoyl)-1-phenylpiperazin-2-one
• 别名: 4-(5-chloro-2-methylbenzoyl)-1-phenyl-2-piperazinone

理论计算性质

JChem

• Acid pKa: 14.291832
• 质子受体: 2
• 质子供体: 0
• LogD (pH = 5.5): 2.9935305
• LogD (pH = 7.4): 2.9935305
• Log P: 2.9935308
• 摩尔折射率: 90.2846 cm^3
• 极化性: 34.224022 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: 2.42
• LOG S: -3.66
• 极化表面积: 40.62 Å^2
• 可自由旋转的化学键: 2