4-[4-(3,5-difluoropyridine-2-carbonyl)-5-methyl-2-oxopiperazin-1-yl]benzonitrile

• ChemBase编号: 712338
• 分子式: C18H14F2N4O2
• 平均质量: 356.3261664
• 单一同位素质量: 356.10848215
• SMILES: N1(C(=O)c2ncc(cc2F)F)CC(=O)N(CC1C)c1ccc(C#N)cc1
• Canonical SMILES: N#Cc1ccc(cc1)N1CC(C)N(CC1=O)C(=O)c1ncc(cc1F)F
• InChI: InChI=1S/C18H14F2N4O2/c1-11-9-24(14-4-2-12(7-21)3-5-14)16(25)10-23(11)18(26)17-15(20)6-13(19)8-22-17/h2-6,8,11H,9-10H2,1H3
• InChIKey: CMGHQXPSBLRZEY-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 4-[4-(3,5-difluoropyridine-2-carbonyl)-5-methyl-2-oxopiperazin-1-yl]benzonitrile
• IUPAC传统名: 4-[4-(3,5-difluoropyridine-2-carbonyl)-5-methyl-2-oxopiperazin-1-yl]benzonitrile
• 别名: 4-{4-[(3,5-difluoro-2-pyridinyl)carbonyl]-5-methyl-2-oxo-1-piperazinyl}benzonitrile

理论计算性质

JChem

• Acid pKa: 14.276437
• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): 1.6023176
• LogD (pH = 7.4): 1.6023175
• Log P: 1.6023176
• 摩尔折射率: 88.4829 cm^3
• 极化性: 32.85574 Å^3
• 极化表面积: 77.3 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: 4
• 质子供体: 0
• Log P: 0.53
• LOG S: -2.52
• 极化表面积: 77.3 Å^2
• 可自由旋转的化学键: 2