4-(4-chloro-2-fluorobenzoyl)-1-(3-chlorophenyl)-5-methylpiperazin-2-one

• ChemBase编号: 593054
• 分子式: C18H15Cl2FN2O2
• 平均质量: 381.2283032
• 单一同位素质量: 380.04946131
• SMILES: N1(C(=O)c2c(cc(cc2)Cl)F)CC(=O)N(CC1C)c1cc(Cl)ccc1
• Canonical SMILES: Clc1ccc(c(c1)F)C(=O)N1CC(=O)N(CC1C)c1cccc(c1)Cl
• InChI: InChI=1S/C18H15Cl2FN2O2/c1-11-9-23(14-4-2-3-12(19)7-14)17(24)10-22(11)18(25)15-6-5-13(20)8-16(15)21/h2-8,11H,9-10H2,1H3
• InChIKey: AZGFGTKAKFNTGN-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 4-(4-chloro-2-fluorobenzoyl)-1-(3-chlorophenyl)-5-methylpiperazin-2-one
• IUPAC传统名: 4-(4-chloro-2-fluorobenzoyl)-1-(3-chlorophenyl)-5-methylpiperazin-2-one
• 别名: 4-(4-chloro-2-fluorobenzoyl)-1-(3-chlorophenyl)-5-methyl-2-piperazinone

理论计算性质

JChem

• Acid pKa: 14.276912
• 质子受体: 2
• 质子供体: 0
• LogD (pH = 5.5): 3.643431
• LogD (pH = 7.4): 3.6434307
• Log P: 3.643431
• 摩尔折射率: 94.6834 cm^3
• 极化性: 35.94839 Å^3
• 极化表面积: 40.62 Å^2
• 可自由旋转的化学键: 2
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 2
• 质子供体: 0
• Log P: 2.33
• LOG S: -3.97
• 极化表面积: 40.62 Å^2
• 可自由旋转的化学键: 2