5-{3-[2-(2,4-difluorophenyl)ethyl]piperidine-1-carbonyl}-6-methyl-2-oxo-1,2-dihydropyridine-3-carbonitrile

• ChemBase编号: 450052
• 分子式: C21H21F2N3O2
• 平均质量: 385.4071464
• 单一同位素质量: 385.16018337
• SMILES: c1(C(=O)N2CC(CCc3c(cc(cc3)F)F)CCC2)cc(c(=O)[nH]c1C)C#N
• Canonical SMILES: N#Cc1cc(c([nH]c1=O)C)C(=O)N1CCCC(C1)CCc1ccc(cc1F)F
• InChI: InChI=1S/C21H21F2N3O2/c1-13-18(9-16(11-24)20(27)25-13)21(28)26-8-2-3-14(12-26)4-5-15-6-7-17(22)10-19(15)23/h6-7,9-10,14H,2-5,8,12H2,1H3,(H,25,27)
• InChIKey: HAJIMAAFMCTARS-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 5-{3-[2-(2,4-difluorophenyl)ethyl]piperidine-1-carbonyl}-6-methyl-2-oxo-1,2-dihydropyridine-3-carbonitrile
• IUPAC传统名: 5-{3-[2-(2,4-difluorophenyl)ethyl]piperidine-1-carbonyl}-6-methyl-2-oxo-1H-pyridine-3-carbonitrile
• 别名: 5-({3-[2-(2,4-difluorophenyl)ethyl]-1-piperidinyl}carbonyl)-6-methyl-2-oxo-1,2-dihydro-3-pyridinecarbonitrile

理论计算性质

JChem

• Acid pKa: 6.8752193
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 2.6140876
• LogD (pH = 7.4): 2.132097
• Log P: 2.6299407
• 摩尔折射率: 102.8762 cm^3
• 极化性: 37.601273 Å^3
• 极化表面积: 73.2 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: 1
• Log P: 2.42
• LOG S: -4.34
• 极化表面积: 76.96 Å^2
• 可自由旋转的化学键: 4