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

• ChemBase编号: 756795
• 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)c2c(cc(cc2)C)O)CC1)c1c(Cl)cccc1
• Canonical SMILES: Cc1ccc(c(c1)O)C(=O)N1CCN(C(=O)C1)c1ccccc1Cl
• InChI: InChI=1S/C18H17ClN2O3/c1-12-6-7-13(16(22)10-12)18(24)20-8-9-21(17(23)11-20)15-5-3-2-4-14(15)19/h2-7,10,22H,8-9,11H2,1H3
• InChIKey: PCAZXURROUBBTN-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 8.270348
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 3.339234
• LogD (pH = 7.4): 3.2854643
• Log P: 3.3399653
• 摩尔折射率: 92.2655 cm^3
• 极化性: 34.87042 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: 2.33
• LOG S: -3.12
• 极化表面积: 60.85 Å^2
• 可自由旋转的化学键: 2