1-(3-chlorophenyl)-4-(3-hydroxy-4-methylbenzoyl)piperazin-2-one

• ChemBase编号: 704063
• 分子式: C18H17ClN2O3
• 平均质量: 344.79218
• 单一同位素质量: 344.09277009
• SMILES: N1(C(=O)CN(C(=O)c2cc(c(cc2)C)O)CC1)c1cc(Cl)ccc1
• Canonical SMILES: Clc1cccc(c1)N1CCN(CC1=O)C(=O)c1ccc(c(c1)O)C
• InChI: InChI=1S/C18H17ClN2O3/c1-12-5-6-13(9-16(12)22)18(24)20-7-8-21(17(23)11-20)15-4-2-3-14(19)10-15/h2-6,9-10,22H,7-8,11H2,1H3
• InChIKey: PXWYPCCKOMOXHZ-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 9.195941
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 2.6898785
• LogD (pH = 7.4): 2.6831148
• Log P: 2.6899652
• 摩尔折射率: 92.2655 cm^3
• 极化性: 34.856598 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: 2.0
• LOG S: -2.84
• 极化表面积: 60.85 Å^2
• 可自由旋转的化学键: 2