4-(2-chloro-6-fluoro-3-methylbenzoyl)-1-(4-methoxyphenyl)piperazin-2-one

• ChemBase编号: 581046
• 分子式: C19H18ClFN2O3
• 平均质量: 376.8092232
• 单一同位素质量: 376.09899835
• SMILES: c1(C(=O)N2CC(=O)N(CC2)c2ccc(cc2)OC)c(c(ccc1F)C)Cl
• Canonical SMILES: COc1ccc(cc1)N1CCN(CC1=O)C(=O)c1c(F)ccc(c1Cl)C
• InChI: InChI=1S/C19H18ClFN2O3/c1-12-3-8-15(21)17(18(12)20)19(25)22-9-10-23(16(24)11-22)13-4-6-14(26-2)7-5-13/h3-8H,9-11H2,1-2H3
• InChIKey: STIJWVSODWYYLJ-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 4-(2-chloro-6-fluoro-3-methylbenzoyl)-1-(4-methoxyphenyl)piperazin-2-one
• IUPAC传统名: 4-(2-chloro-6-fluoro-3-methylbenzoyl)-1-(4-methoxyphenyl)piperazin-2-one
• 别名: 4-(2-chloro-6-fluoro-3-methylbenzoyl)-1-(4-methoxyphenyl)-2-piperazinone

理论计算性质

JChem

• Acid pKa: 14.297343
• 质子受体: 3
• 质子供体: 0
• LogD (pH = 5.5): 2.9785614
• LogD (pH = 7.4): 2.9785612
• Log P: 2.9785614
• 摩尔折射率: 96.9642 cm^3
• 极化性: 36.506485 Å^3
• 极化表面积: 49.85 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: 0
• Log P: 1.73
• LOG S: -3.42
• 极化表面积: 49.85 Å^2
• 可自由旋转的化学键: 3