4-(3-chloro-4-hydroxybenzoyl)-5-methyl-1-(4-methylphenyl)piperazin-2-one

• ChemBase编号: 467770
• 分子式: C19H19ClN2O3
• 平均质量: 358.81876
• 单一同位素质量: 358.10842016
• SMILES: N1(C(=O)c2cc(c(cc2)O)Cl)CC(=O)N(CC1C)c1ccc(cc1)C
• Canonical SMILES: Cc1ccc(cc1)N1CC(C)N(CC1=O)C(=O)c1ccc(c(c1)Cl)O
• InChI: InChI=1S/C19H19ClN2O3/c1-12-3-6-15(7-4-12)22-10-13(2)21(11-18(22)24)19(25)14-5-8-17(23)16(20)9-14/h3-9,13,23H,10-11H2,1-2H3
• InChIKey: PNGWUIWPZWTNHO-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 4-(3-chloro-4-hydroxybenzoyl)-5-methyl-1-(4-methylphenyl)piperazin-2-one
• IUPAC传统名: 4-(3-chloro-4-hydroxybenzoyl)-5-methyl-1-(4-methylphenyl)piperazin-2-one
• 别名: 4-(3-chloro-4-hydroxybenzoyl)-5-methyl-1-(4-methylphenyl)-2-piperazinone

理论计算性质

JChem

• Acid pKa: 6.9453115
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 3.0913544
• LogD (pH = 7.4): 2.5304663
• Log P: 3.1065404
• 摩尔折射率: 96.6843 cm^3
• 极化性: 36.710243 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: 2.51
• LOG S: -3.38
• 极化表面积: 60.85 Å^2
• 可自由旋转的化学键: 2