4-[2-(3-chloro-4-hydroxyphenyl)acetyl]-1-(4-methylphenyl)piperazin-2-one

• ChemBase编号: 746862
• 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)Cc2cc(c(cc2)O)Cl)CC1)c1ccc(cc1)C
• Canonical SMILES: Cc1ccc(cc1)N1CCN(CC1=O)C(=O)Cc1ccc(c(c1)Cl)O
• InChI: InChI=1S/C19H19ClN2O3/c1-13-2-5-15(6-3-13)22-9-8-21(12-19(22)25)18(24)11-14-4-7-17(23)16(20)10-14/h2-7,10,23H,8-9,11-12H2,1H3
• InChIKey: ZVMKUWOBVWSTAR-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 7.9332542
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 2.668543
• LogD (pH = 7.4): 2.5594354
• Log P: 2.6701307
• 摩尔折射率: 96.3169 cm^3
• 极化性: 36.91872 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: 2.5
• LOG S: -3.37
• 极化表面积: 60.85 Å^2
• 可自由旋转的化学键: 3