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

• ChemBase编号: 419392
• 分子式: C16H21ClN2O3
• 平均质量: 324.80254
• 单一同位素质量: 324.12407022
• SMILES: N1(C(=O)c2c(ccc(c2)Cl)O)C(C(=O)N(CC1)CC(C)C)C
• Canonical SMILES: CC(CN1CCN(C(C1=O)C)C(=O)c1cc(Cl)ccc1O)C
• InChI: InChI=1S/C16H21ClN2O3/c1-10(2)9-18-6-7-19(11(3)15(18)21)16(22)13-8-12(17)4-5-14(13)20/h4-5,8,10-11,20H,6-7,9H2,1-3H3
• InChIKey: DWXJKILUSOGPAA-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• 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
• Acid pKa: 7.636619
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 2.9785173
• LogD (pH = 7.4): 2.7848887
• Log P: 2.981653
• 摩尔折射率: 85.6848 cm^3
• 极化性: 32.7339 Å^3

Provided by Chembridge

• 极化表面积: 60.85 Å^2
• 可自由旋转的化学键: 3
• 质子受体: 3
• 质子供体: 1
• Log P: 2.42
• LOG S: -3.06