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

• ChemBase编号: 765289
• 分子式: C19H19ClN2O4
• 平均质量: 374.81816
• 单一同位素质量: 374.10333478
• SMILES: N1(C(=O)CN(C(=O)C(c2c(Cl)cccc2)O)CC1)c1c(OC)cccc1
• Canonical SMILES: COc1ccccc1N1CCN(CC1=O)C(=O)C(c1ccccc1Cl)O
• InChI: InChI=1S/C19H19ClN2O4/c1-26-16-9-5-4-8-15(16)22-11-10-21(12-17(22)23)19(25)18(24)13-6-2-3-7-14(13)20/h2-9,18,24H,10-12H2,1H3
• InChIKey: MIGPVNCYGZBFDI-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• 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
• Acid pKa: 12.24254
• 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: 37.69698 Å^3

Provided by Chembridge

• 极化表面积: 70.08 Å^2
• 可自由旋转的化学键: 4
• 质子受体: 4
• 质子供体: 1
• Log P: 2.6
• LOG S: -4.15