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

• ChemBase编号: 427932
• 分子式: C19H19ClN2O3
• 平均质量: 358.81876
• 单一同位素质量: 358.10842016
• SMILES: N1(C(=O)CN(C(=O)C(c2ccc(cc2)Cl)O)CC1)c1c(C)cccc1
• Canonical SMILES: Clc1ccc(cc1)C(C(=O)N1CCN(C(=O)C1)c1ccccc1C)O
• InChI: InChI=1S/C19H19ClN2O3/c1-13-4-2-3-5-16(13)22-11-10-21(12-17(22)23)19(25)18(24)14-6-8-15(20)9-7-14/h2-9,18,24H,10-12H2,1H3
• InChIKey: CPBDYQBBXBELKT-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 12.407828
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 2.2585375
• LogD (pH = 7.4): 2.2585332
• Log P: 2.2585375
• 摩尔折射率: 95.6742 cm^3
• 极化性: 36.91004 Å^3
• 极化表面积: 60.85 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: 3
• 质子供体: 1
• Log P: 2.83
• LOG S: -4.23
• 极化表面积: 60.85 Å^2
• 可自由旋转的化学键: 3