4-(2-chloro-3-methylbenzoyl)-1-(4-methylphenyl)piperazin-2-one

• ChemBase编号: 532439
• 分子式: C19H19ClN2O2
• 平均质量: 342.81936
• 单一同位素质量: 342.11350554
• SMILES: C(=O)(c1c(c(ccc1)C)Cl)N1CC(=O)N(CC1)c1ccc(cc1)C
• Canonical SMILES: Cc1ccc(cc1)N1CCN(CC1=O)C(=O)c1cccc(c1Cl)C
• InChI: InChI=1S/C19H19ClN2O2/c1-13-6-8-15(9-7-13)22-11-10-21(12-17(22)23)19(24)16-5-3-4-14(2)18(16)20/h3-9H,10-12H2,1-2H3
• InChIKey: WMUIRGIZMLOQFJ-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 4-(2-chloro-3-methylbenzoyl)-1-(4-methylphenyl)piperazin-2-one
• IUPAC传统名: 4-(2-chloro-3-methylbenzoyl)-1-(4-methylphenyl)piperazin-2-one
• 别名: 4-(2-chloro-3-methylbenzoyl)-1-(4-methylphenyl)-2-piperazinone

理论计算性质

JChem

• Acid pKa: 14.294928
• 质子受体: 2
• 质子供体: 0
• LogD (pH = 5.5): 3.506952
• LogD (pH = 7.4): 3.506952
• Log P: 3.506952
• 摩尔折射率: 95.3258 cm^3
• 极化性: 36.004364 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: 3.19
• LOG S: -4.42
• 极化表面积: 40.62 Å^2
• 可自由旋转的化学键: 2