1-(3-chlorophenyl)-4-(3-hydroxy-4-methoxybenzoyl)-5-methylpiperazin-2-one

• ChemBase编号: 491695
• 分子式: C19H19ClN2O4
• 平均质量: 374.81816
• 单一同位素质量: 374.10333478
• SMILES: N1(C(=O)c2cc(c(cc2)OC)O)CC(=O)N(CC1C)c1cc(Cl)ccc1
• Canonical SMILES: COc1ccc(cc1O)C(=O)N1CC(=O)N(CC1C)c1cccc(c1)Cl
• InChI: InChI=1S/C19H19ClN2O4/c1-12-10-22(15-5-3-4-14(20)9-15)18(24)11-21(12)19(25)13-6-7-17(26-2)16(23)8-13/h3-9,12,23H,10-11H2,1-2H3
• InChIKey: XZCJFZJTJJFMDG-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-(3-chlorophenyl)-4-(3-hydroxy-4-methoxybenzoyl)-5-methylpiperazin-2-one
• IUPAC传统名: 1-(3-chlorophenyl)-4-(3-hydroxy-4-methoxybenzoyl)-5-methylpiperazin-2-one
• 别名: 1-(3-chlorophenyl)-4-(3-hydroxy-4-methoxybenzoyl)-5-methyl-2-piperazinone

理论计算性质

JChem

• Acid pKa: 9.265014
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 2.4353735
• LogD (pH = 7.4): 2.429605
• Log P: 2.4354477
• 摩尔折射率: 98.1063 cm^3
• 极化性: 37.472656 Å^3
• 极化表面积: 70.08 Å^2
• 可自由旋转的化学键: 3
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 1
• Log P: 2.34
• LOG S: -3.93
• 极化表面积: 70.08 Å^2
• 可自由旋转的化学键: 3