4-(4-chloro-2-hydroxybenzoyl)-5-methyl-1-(4-methylphenyl)piperazin-2-one

• ChemBase编号: 775669
• 分子式: C19H19ClN2O3
• 平均质量: 358.81876
• 单一同位素质量: 358.10842016
• SMILES: N1(C(=O)c2c(cc(cc2)Cl)O)CC(=O)N(CC1C)c1ccc(cc1)C
• Canonical SMILES: Cc1ccc(cc1)N1CC(C)N(CC1=O)C(=O)c1ccc(cc1O)Cl
• InChI: InChI=1S/C19H19ClN2O3/c1-12-3-6-15(7-4-12)22-10-13(2)21(11-18(22)24)19(25)16-8-5-14(20)9-17(16)23/h3-9,13,23H,10-11H2,1-2H3
• InChIKey: HDZNHKPDQPRUMK-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 7.424195
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 3.7514396
• LogD (pH = 7.4): 3.4706
• Log P: 3.7565403
• 摩尔折射率: 96.6843 cm^3
• 极化性: 36.698147 Å^3
• 极化表面积: 60.85 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: 3
• 质子供体: 1
• Log P: 3.2
• LOG S: -3.97
• 极化表面积: 60.85 Å^2
• 可自由旋转的化学键: 2