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

• ChemBase编号: 742071
• 分子式: C19H19ClN2O3
• 平均质量: 358.81876
• 单一同位素质量: 358.10842016
• SMILES: N1(C(=O)c2c(c(ccc2)C)O)CC(=O)N(CC1C)c1cc(Cl)ccc1
• Canonical SMILES: Clc1cccc(c1)N1CC(C)N(CC1=O)C(=O)c1cccc(c1O)C
• InChI: InChI=1S/C19H19ClN2O3/c1-12-5-3-8-16(18(12)24)19(25)21-11-17(23)22(10-13(21)2)15-7-4-6-14(20)9-15/h3-9,13,24H,10-11H2,1-2H3
• InChIKey: JGNNKQJHGOPDEG-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 8.541281
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 3.7561483
• LogD (pH = 7.4): 3.7264645
• Log P: 3.7565403
• 摩尔折射率: 96.6843 cm^3
• 极化性: 36.69314 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: 2.84
• LOG S: -3.66
• 极化表面积: 60.85 Å^2
• 可自由旋转的化学键: 2