2-(4-chlorophenyl)-2-hydroxy-1-[4-(4-methoxybenzoyl)piperazin-1-yl]ethan-1-one

• ChemBase编号: 701715
• 分子式: C20H21ClN2O4
• 平均质量: 388.84474
• 单一同位素质量: 388.11898484
• SMILES: C(=O)(N1CCN(C(=O)c2ccc(cc2)OC)CC1)C(c1ccc(cc1)Cl)O
• Canonical SMILES: COc1ccc(cc1)C(=O)N1CCN(CC1)C(=O)C(c1ccc(cc1)Cl)O
• InChI: InChI=1S/C20H21ClN2O4/c1-27-17-8-4-15(5-9-17)19(25)22-10-12-23(13-11-22)20(26)18(24)14-2-6-16(21)7-3-14/h2-9,18,24H,10-13H2,1H3
• InChIKey: UZGXGPSZFAZECN-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-(4-chlorophenyl)-2-hydroxy-1-[4-(4-methoxybenzoyl)piperazin-1-yl]ethan-1-one
• IUPAC传统名: 2-(4-chlorophenyl)-2-hydroxy-1-[4-(4-methoxybenzoyl)piperazin-1-yl]ethanone
• 别名: 1-(4-chlorophenyl)-2-[4-(4-methoxybenzoyl)-1-piperazinyl]-2-oxoethanol

理论计算性质

JChem

• Acid pKa: 12.410851
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 1.9108068
• LogD (pH = 7.4): 1.9108027
• Log P: 1.9108069
• 摩尔折射率: 102.5792 cm^3
• 极化性: 39.322243 Å^3
• 极化表面积: 70.08 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: 4
• 质子供体: 1
• Log P: 1.95
• LOG S: -3.7
• 极化表面积: 70.08 Å^2
• 可自由旋转的化学键: 4