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

• ChemBase编号: 576024
• 分子式: C19H19ClN2O3
• 平均质量: 358.81876
• 单一同位素质量: 358.10842016
• SMILES: N1(C(=O)C(c2cc(Cl)ccc2)O)CC(=O)N(CC1)c1ccc(cc1)C
• Canonical SMILES: Cc1ccc(cc1)N1CCN(CC1=O)C(=O)C(c1cccc(c1)Cl)O
• InChI: InChI=1S/C19H19ClN2O3/c1-13-5-7-16(8-6-13)22-10-9-21(12-17(22)23)19(25)18(24)14-3-2-4-15(20)11-14/h2-8,11,18,24H,9-10,12H2,1H3
• InChIKey: NBWLDHGZAOBOAC-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

Provided by Chembridge

• 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
• 质子受体: 3

JChem

• LogD (pH = 5.5): 2.2585375
• LogD (pH = 7.4): 2.2585328
• Log P: 2.2585375
• 摩尔折射率: 95.6742 cm^3
• 极化性: 36.90997 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
• Acid pKa: 12.364854
• 质子受体: 3
• 质子供体: 1