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

• ChemBase编号: 663149
• 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)C)Cl)CC1)c1c(C)cccc1
• Canonical SMILES: O=C1CN(CCN1c1ccccc1C)C(=O)c1ccc(c(c1)Cl)C
• InChI: InChI=1S/C19H19ClN2O2/c1-13-7-8-15(11-16(13)20)19(24)21-9-10-22(18(23)12-21)17-6-4-3-5-14(17)2/h3-8,11H,9-10,12H2,1-2H3
• InChIKey: FLWLHNNJBOCOEZ-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 4-(3-chloro-4-methylbenzoyl)-1-(2-methylphenyl)piperazin-2-one
• IUPAC传统名: 4-(3-chloro-4-methylbenzoyl)-1-(2-methylphenyl)piperazin-2-one
• 别名: 4-(3-chloro-4-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: 35.988674 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: 2.88
• LOG S: -4.16
• 极化表面积: 40.62 Å^2
• 可自由旋转的化学键: 2