4-[2-(2-chlorophenyl)-2-hydroxyacetyl]-1-(3-methoxyphenyl)piperazin-2-one

• ChemBase编号: 569520
• 分子式: C19H19ClN2O4
• 平均质量: 374.81816
• 单一同位素质量: 374.10333478
• SMILES: N1(C(=O)C(c2c(Cl)cccc2)O)CC(=O)N(c2cc(OC)ccc2)CC1
• Canonical SMILES: COc1cccc(c1)N1CCN(CC1=O)C(=O)C(c1ccccc1Cl)O
• InChI: InChI=1S/C19H19ClN2O4/c1-26-14-6-4-5-13(11-14)22-10-9-21(12-17(22)23)19(25)18(24)15-7-2-3-8-16(15)20/h2-8,11,18,24H,9-10,12H2,1H3
• InChIKey: MXDTVQXITVJRJS-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 4-[2-(2-chlorophenyl)-2-hydroxyacetyl]-1-(3-methoxyphenyl)piperazin-2-one
• IUPAC传统名: 4-[2-(2-chlorophenyl)-2-hydroxyacetyl]-1-(3-methoxyphenyl)piperazin-2-one
• 别名: 4-[(2-chlorophenyl)(hydroxy)acetyl]-1-(3-methoxyphenyl)-2-piperazinone

理论计算性质

JChem

• Acid pKa: 12.242579
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 1.5874448
• LogD (pH = 7.4): 1.5874387
• Log P: 1.5874449
• 摩尔折射率: 97.0962 cm^3
• 极化性: 37.695652 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: 2.44
• LOG S: -4.02
• 极化表面积: 70.08 Å^2
• 可自由旋转的化学键: 4