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

• ChemBase编号: 485331
• 分子式: C19H19ClN2O2
• 平均质量: 342.81936
• 单一同位素质量: 342.11350554
• SMILES: N1(C(=O)CN(C(=O)c2cc(c(cc2)Cl)C)CC1)c1c(C)cccc1
• Canonical SMILES: O=C(c1ccc(c(c1)C)Cl)N1CCN(C(=O)C1)c1ccccc1C
• InChI: InChI=1S/C19H19ClN2O2/c1-13-5-3-4-6-17(13)22-10-9-21(12-18(22)23)19(24)15-7-8-16(20)14(2)11-15/h3-8,11H,9-10,12H2,1-2H3
• InChIKey: AUALCUXTOAJZSJ-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 14.290221
• 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: 35.991245 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: 2.85
• LOG S: -4.13
• 极化表面积: 40.62 Å^2
• 可自由旋转的化学键: 2