4-[2-(3-chloro-4-hydroxyphenyl)acetyl]-5-methyl-1-(4-methylphenyl)piperazin-2-one

• ChemBase编号: 527999
• 分子式: C20H21ClN2O3
• 平均质量: 372.84534
• 单一同位素质量: 372.12407022
• SMILES: N1(C(=O)Cc2cc(c(cc2)O)Cl)CC(=O)N(CC1C)c1ccc(cc1)C
• Canonical SMILES: Cc1ccc(cc1)N1CC(C)N(CC1=O)C(=O)Cc1ccc(c(c1)Cl)O
• InChI: InChI=1S/C20H21ClN2O3/c1-13-3-6-16(7-4-13)23-11-14(2)22(12-20(23)26)19(25)10-15-5-8-18(24)17(21)9-15/h3-9,14,24H,10-12H2,1-2H3
• InChIKey: NPFSPSOGHBBABD-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 4-[2-(3-chloro-4-hydroxyphenyl)acetyl]-5-methyl-1-(4-methylphenyl)piperazin-2-one
• IUPAC传统名: 4-[2-(3-chloro-4-hydroxyphenyl)acetyl]-5-methyl-1-(4-methylphenyl)piperazin-2-one
• 别名: 4-[(3-chloro-4-hydroxyphenyl)acetyl]-5-methyl-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): 3.0851183
• LogD (pH = 7.4): 2.9760103
• Log P: 3.0867057
• 摩尔折射率: 100.7357 cm^3
• 极化性: 38.75504 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: 2.99
• LOG S: -3.89
• 极化表面积: 60.85 Å^2
• 可自由旋转的化学键: 3