4-(3,5-difluoropyridine-2-carbonyl)-1-(3,5-dimethylphenyl)piperazin-2-one

• ChemBase编号: 781070
• 分子式: C18H17F2N3O2
• 平均质量: 345.3432864
• 单一同位素质量: 345.12888324
• SMILES: c1(C(=O)N2CC(=O)N(c3cc(cc(c3)C)C)CC2)ncc(cc1F)F
• Canonical SMILES: Fc1cnc(c(c1)F)C(=O)N1CCN(C(=O)C1)c1cc(C)cc(c1)C
• InChI: InChI=1S/C18H17F2N3O2/c1-11-5-12(2)7-14(6-11)23-4-3-22(10-16(23)24)18(25)17-15(20)8-13(19)9-21-17/h5-9H,3-4,10H2,1-2H3
• InChIKey: AXFPPZOERRDYPL-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 4-(3,5-difluoropyridine-2-carbonyl)-1-(3,5-dimethylphenyl)piperazin-2-one
• IUPAC传统名: 4-(3,5-difluoropyridine-2-carbonyl)-1-(3,5-dimethylphenyl)piperazin-2-one
• 别名: 4-[(3,5-difluoro-2-pyridinyl)carbonyl]-1-(3,5-dimethylphenyl)-2-piperazinone

理论计算性质

JChem

• Acid pKa: 14.28942
• 质子受体: 3
• 质子供体: 0
• LogD (pH = 5.5): 2.3564892
• LogD (pH = 7.4): 2.3564892
• Log P: 2.3564892
• 摩尔折射率: 88.4249 cm^3
• 极化性: 32.671425 Å^3
• 极化表面积: 53.51 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: 3
• 质子供体: 0
• Log P: 1.07
• LOG S: -2.63
• 极化表面积: 53.51 Å^2
• 可自由旋转的化学键: 2