1-(4-chlorophenyl)-4-(4-fluoro-2-methylbenzoyl)-5-methylpiperazin-2-one

• ChemBase编号: 827328
• 分子式: C19H18ClFN2O2
• 平均质量: 360.8098232
• 单一同位素质量: 360.10408373
• SMILES: N1(C(=O)c2c(cc(cc2)F)C)CC(=O)N(CC1C)c1ccc(cc1)Cl
• Canonical SMILES: Clc1ccc(cc1)N1CC(C)N(CC1=O)C(=O)c1ccc(cc1C)F
• InChI: InChI=1S/C19H18ClFN2O2/c1-12-9-15(21)5-8-17(12)19(25)22-11-18(24)23(10-13(22)2)16-6-3-14(20)4-7-16/h3-9,13H,10-11H2,1-2H3
• InChIKey: PVWDLHGNAZGDRW-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 14.280097
• 质子受体: 2
• 质子供体: 0
• LogD (pH = 5.5): 3.5528076
• LogD (pH = 7.4): 3.5528076
• Log P: 3.5528076
• 摩尔折射率: 94.9198 cm^3
• 极化性: 35.765015 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: 3.17
• LOG S: -4.54
• 极化表面积: 40.62 Å^2
• 可自由旋转的化学键: 2