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

• ChemBase编号: 736928
• 分子式: C21H22FN3O2
• 平均质量: 367.4166832
• 单一同位素质量: 367.16960518
• SMILES: c1(C(=O)N2CC(CCc3ccc(F)cc3)CCC2)cc(c(=O)[nH]c1C)C#N
• Canonical SMILES: N#Cc1cc(c([nH]c1=O)C)C(=O)N1CCCC(C1)CCc1ccc(cc1)F
• InChI: InChI=1S/C21H22FN3O2/c1-14-19(11-17(12-23)20(26)24-14)21(27)25-10-2-3-16(13-25)5-4-15-6-8-18(22)9-7-15/h6-9,11,16H,2-5,10,13H2,1H3,(H,24,26)
• InChIKey: BRPVVJHQHZABAO-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Log P: 2.487239
• 摩尔折射率: 102.6598 cm^3
• 极化性: 37.874096 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
• Acid pKa: 6.8752193
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 2.4713857
• LogD (pH = 7.4): 1.9893951

Provided by Chembridge

• Log P: 2.33
• LOG S: -4.13
• 极化表面积: 76.96 Å^2
• 可自由旋转的化学键: 4
• 质子受体: 3
• 质子供体: 1