4-(3-chloro-4-hydroxybenzoyl)-1-[(3,4-dimethylphenyl)methyl]piperazin-2-one

• ChemBase编号: 850857
• 分子式: C20H21ClN2O3
• 平均质量: 372.84534
• 单一同位素质量: 372.12407022
• SMILES: N1(C(=O)c2cc(c(cc2)O)Cl)CC(=O)N(Cc2cc(c(cc2)C)C)CC1
• Canonical SMILES: O=C(c1ccc(c(c1)Cl)O)N1CCN(C(=O)C1)Cc1ccc(c(c1)C)C
• InChI: InChI=1S/C20H21ClN2O3/c1-13-3-4-15(9-14(13)2)11-22-7-8-23(12-19(22)25)20(26)16-5-6-18(24)17(21)10-16/h3-6,9-10,24H,7-8,11-12H2,1-2H3
• InChIKey: FVGAZXOYDGBKLO-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 4-(3-chloro-4-hydroxybenzoyl)-1-[(3,4-dimethylphenyl)methyl]piperazin-2-one
• IUPAC传统名: 4-(3-chloro-4-hydroxybenzoyl)-1-[(3,4-dimethylphenyl)methyl]piperazin-2-one
• 别名: 4-(3-chloro-4-hydroxybenzoyl)-1-(3,4-dimethylbenzyl)-2-piperazinone

理论计算性质

JChem

• Acid pKa: 6.9478445
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 3.2548022
• LogD (pH = 7.4): 2.695644
• Log P: 3.2699013
• 摩尔折射率: 102.1417 cm^3
• 极化性: 38.480198 Å^3
• 极化表面积: 60.85 Å^2
• 可自由旋转的化学键: 3
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 3
• 质子供体: 1
• Log P: 2.44
• LOG S: -3.42
• 极化表面积: 60.85 Å^2
• 可自由旋转的化学键: 3