3-butyl-4-(3-chloro-4-hydroxybenzoyl)-1-methylpiperazin-2-one

• ChemBase编号: 717008
• 分子式: C16H21ClN2O3
• 平均质量: 324.80254
• 单一同位素质量: 324.12407022
• SMILES: N1(C(=O)c2cc(c(cc2)O)Cl)C(C(=O)N(CC1)C)CCCC
• Canonical SMILES: CCCCC1C(=O)N(C)CCN1C(=O)c1ccc(c(c1)Cl)O
• InChI: InChI=1S/C16H21ClN2O3/c1-3-4-5-13-16(22)18(2)8-9-19(13)15(21)11-6-7-14(20)12(17)10-11/h6-7,10,13,20H,3-5,8-9H2,1-2H3
• InChIKey: VSIMNMHQNVVSNE-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 6.9451313
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 2.4838173
• LogD (pH = 7.4): 1.922806
• Log P: 2.4990094
• 摩尔折射率: 85.6666 cm^3
• 极化性: 32.7569 Å^3
• 极化表面积: 60.85 Å^2
• 可自由旋转的化学键: 4
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 3
• 质子供体: 1
• Log P: 1.85
• LOG S: -2.57
• 极化表面积: 60.85 Å^2
• 可自由旋转的化学键: 4