1-(3-chlorophenyl)-4-(3,5-difluorobenzoyl)-5-methylpiperazin-2-one

• ChemBase编号: 612941
• 分子式: C18H15ClF2N2O2
• 平均质量: 364.7737064
• 单一同位素质量: 364.07901185
• SMILES: N1(C(=O)c2cc(cc(c2)F)F)CC(=O)N(CC1C)c1cc(Cl)ccc1
• Canonical SMILES: Clc1cccc(c1)N1CC(C)N(CC1=O)C(=O)c1cc(F)cc(c1)F
• InChI: InChI=1S/C18H15ClF2N2O2/c1-11-9-23(16-4-2-3-13(19)7-16)17(24)10-22(11)18(25)12-5-14(20)8-15(21)6-12/h2-8,11H,9-10H2,1H3
• InChIKey: BGAZWUJKDNUKPY-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 14.276966
• 质子受体: 2
• 质子供体: 0
• LogD (pH = 5.5): 3.1820881
• LogD (pH = 7.4): 3.1820881
• Log P: 3.1820881
• 摩尔折射率: 90.095 cm^3
• 极化性: 33.767498 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: 2.92
• LOG S: -4.35
• 极化表面积: 40.62 Å^2
• 可自由旋转的化学键: 2