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

• ChemBase编号: 780184
• 分子式: C20H20FN3O2
• 平均质量: 353.3901032
• 单一同位素质量: 353.15395512
• SMILES: c1(c(c(c(=O)[nH]c1)C#N)C)C(=O)N1CCC(Cc2c(F)cccc2)CC1
• Canonical SMILES: N#Cc1c(=O)[nH]cc(c1C)C(=O)N1CCC(CC1)Cc1ccccc1F
• InChI: InChI=1S/C20H20FN3O2/c1-13-16(11-22)19(25)23-12-17(13)20(26)24-8-6-14(7-9-24)10-15-4-2-3-5-18(15)21/h2-5,12,14H,6-10H2,1H3,(H,23,25)
• InChIKey: DNIFCXYHFLPEQL-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 7.0053906
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 1.9941888
• LogD (pH = 7.4): 1.5725114
• Log P: 2.006005
• 摩尔折射率: 96.5987 cm^3
• 极化性: 36.04106 Å^3
• 极化表面积: 73.2 Å^2
• 可自由旋转的化学键: 3
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 3
• 质子供体: 1
• Log P: 1.85
• LOG S: -3.62
• 极化表面积: 76.96 Å^2
• 可自由旋转的化学键: 3