5-[4-(5-fluoro-1H-1,3-benzodiazol-2-yl)piperidine-1-carbonyl]-4-methyl-2-oxo-1,2-dihydropyridine-3-carbonitrile

• ChemBase编号: 482092
• 分子式: C20H18FN5O2
• 平均质量: 379.3876232
• 单一同位素质量: 379.14445306
• SMILES: c1(c(c(c(=O)[nH]c1)C#N)C)C(=O)N1CCC(c2nc3c([nH]2)ccc(c3)F)CC1
• Canonical SMILES: N#Cc1c(=O)[nH]cc(c1C)C(=O)N1CCC(CC1)c1nc2c([nH]1)ccc(c2)F
• InChI: InChI=1S/C20H18FN5O2/c1-11-14(9-22)19(27)23-10-15(11)20(28)26-6-4-12(5-7-26)18-24-16-3-2-13(21)8-17(16)25-18/h2-3,8,10,12H,4-7H2,1H3,(H,23,27)(H,24,25)
• InChIKey: SDRFVPSPOGDTFG-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 7.0143447
• 质子受体: 4
• 质子供体: 2
• LogD (pH = 5.5): 0.74601483
• LogD (pH = 7.4): 0.53226554
• Log P: 0.8534424
• 摩尔折射率: 100.3595 cm^3
• 极化性: 38.58455 Å^3
• 极化表面积: 101.88 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: 2
• Log P: 0.8
• LOG S: -2.91
• 极化表面积: 105.64 Å^2
• 可自由旋转的化学键: 2