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

• ChemBase编号: 407368
• 分子式: C20H20F2N2O3
• 平均质量: 374.3812064
• 单一同位素质量: 374.14419895
• SMILES: N1(C(=O)c2cc(OC(F)F)ccc2)CC(=O)N(CC1C)c1ccc(cc1)C
• Canonical SMILES: FC(Oc1cccc(c1)C(=O)N1CC(=O)N(CC1C)c1ccc(cc1)C)F
• InChI: InChI=1S/C20H20F2N2O3/c1-13-6-8-16(9-7-13)24-11-14(2)23(12-18(24)25)19(26)15-4-3-5-17(10-15)27-20(21)22/h3-10,14,20H,11-12H2,1-2H3
• InChIKey: KPSPAISZDSAAIO-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 14.283332
• 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: 36.196716 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: 2.86
• LOG S: -4.37
• 极化表面积: 49.85 Å^2
• 可自由旋转的化学键: 4