4-[4-(difluoromethoxy)benzoyl]-5-methyl-1-(3-methylphenyl)piperazin-2-one

• ChemBase编号: 752052
• 分子式: C20H20F2N2O3
• 平均质量: 374.3812064
• 单一同位素质量: 374.14419895
• SMILES: N1(C(=O)c2ccc(OC(F)F)cc2)CC(=O)N(CC1C)c1cc(ccc1)C
• Canonical SMILES: FC(Oc1ccc(cc1)C(=O)N1CC(=O)N(CC1C)c1cccc(c1)C)F
• InChI: InChI=1S/C20H20F2N2O3/c1-13-4-3-5-16(10-13)24-11-14(2)23(12-18(24)25)19(26)15-6-8-17(9-7-15)27-20(21)22/h3-10,14,20H,11-12H2,1-2H3
• InChIKey: FKRJODFIIRNXNI-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 4-[4-(difluoromethoxy)benzoyl]-5-methyl-1-(3-methylphenyl)piperazin-2-one
• IUPAC传统名: 4-[4-(difluoromethoxy)benzoyl]-5-methyl-1-(3-methylphenyl)piperazin-2-one
• 别名: 4-[4-(difluoromethoxy)benzoyl]-5-methyl-1-(3-methylphenyl)-2-piperazinone

理论计算性质

JChem

• Acid pKa: 14.279903
• 质子受体: 3
• 质子供体: 0
• LogD (pH = 5.5): 3.5751479
• LogD (pH = 7.4): 3.5751479
• Log P: 3.5751479
• 摩尔折射率: 96.3707 cm^3
• 极化性: 36.196632 Å^3
• 极化表面积: 49.85 Å^2
• 可自由旋转的化学键: 4
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 3
• 质子供体: 0
• Log P: 2.82
• LOG S: -4.34
• 极化表面积: 49.85 Å^2
• 可自由旋转的化学键: 4