4-[2-(3-chloro-4-hydroxyphenyl)acetyl]-1-(3,5-dimethylphenyl)piperazin-2-one

• ChemBase编号: 615025
• 分子式: C20H21ClN2O3
• 平均质量: 372.84534
• 单一同位素质量: 372.12407022
• SMILES: N1(C(=O)CN(C(=O)Cc2cc(c(cc2)O)Cl)CC1)c1cc(cc(c1)C)C
• Canonical SMILES: Cc1cc(C)cc(c1)N1CCN(CC1=O)C(=O)Cc1ccc(c(c1)Cl)O
• InChI: InChI=1S/C20H21ClN2O3/c1-13-7-14(2)9-16(8-13)23-6-5-22(12-20(23)26)19(25)11-15-3-4-18(24)17(21)10-15/h3-4,7-10,24H,5-6,11-12H2,1-2H3
• InChIKey: NWURTHRNSDVURC-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 4-[2-(3-chloro-4-hydroxyphenyl)acetyl]-1-(3,5-dimethylphenyl)piperazin-2-one
• IUPAC传统名: 4-[2-(3-chloro-4-hydroxyphenyl)acetyl]-1-(3,5-dimethylphenyl)piperazin-2-one
• 别名: 4-[(3-chloro-4-hydroxyphenyl)acetyl]-1-(3,5-dimethylphenyl)-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): 3.1819646
• LogD (pH = 7.4): 3.0728567
• Log P: 3.183552
• 摩尔折射率: 101.3581 cm^3
• 极化性: 38.67992 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: 2.96
• LOG S: -3.87
• 极化表面积: 60.85 Å^2
• 可自由旋转的化学键: 3