1-(3-chlorophenyl)-4-(3-hydroxy-4-methylbenzoyl)-5-methylpiperazin-2-one

• ChemBase编号: 586625
• 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)C)O)CC(=O)N(CC1C)c1cc(Cl)ccc1
• Canonical SMILES: Clc1cccc(c1)N1CC(C)N(CC1=O)C(=O)c1ccc(c(c1)O)C
• InChI: InChI=1S/C19H19ClN2O3/c1-12-6-7-14(8-17(12)23)19(25)21-11-18(24)22(10-13(21)2)16-5-3-4-15(20)9-16/h3-9,13,23H,10-11H2,1-2H3
• InChIKey: ZKGBIKDQDUGDKF-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-(3-chlorophenyl)-4-(3-hydroxy-4-methylbenzoyl)-5-methylpiperazin-2-one
• IUPAC传统名: 1-(3-chlorophenyl)-4-(3-hydroxy-4-methylbenzoyl)-5-methylpiperazin-2-one
• 别名: 1-(3-chlorophenyl)-4-(3-hydroxy-4-methylbenzoyl)-5-methyl-2-piperazinone

理论计算性质

JChem

• Acid pKa: 9.195212
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 3.1064532
• LogD (pH = 7.4): 3.0996785
• Log P: 3.1065404
• 摩尔折射率: 96.6843 cm^3
• 极化性: 36.69107 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: 2.49
• LOG S: -3.36
• 极化表面积: 60.85 Å^2
• 可自由旋转的化学键: 2