5-(3-benzoylpiperidine-1-carbonyl)-4-methyl-2-oxo-1,2-dihydropyridine-3-carbonitrile

• ChemBase编号: 616258
• 分子式: C20H19N3O3
• 平均质量: 349.38316
• 单一同位素质量: 349.14264148
• SMILES: c1(c(c(c(=O)[nH]c1)C#N)C)C(=O)N1CC(C(=O)c2ccccc2)CCC1
• Canonical SMILES: N#Cc1c(=O)[nH]cc(c1C)C(=O)N1CCCC(C1)C(=O)c1ccccc1
• InChI: InChI=1S/C20H19N3O3/c1-13-16(10-21)19(25)22-11-17(13)20(26)23-9-5-8-15(12-23)18(24)14-6-3-2-4-7-14/h2-4,6-7,11,15H,5,8-9,12H2,1H3,(H,22,25)
• InChIKey: MFZDFLAYUYUNTI-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 7.0053835
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 1.118986
• LogD (pH = 7.4): 0.69730526
• Log P: 1.1308024
• 摩尔折射率: 97.0407 cm^3
• 极化性: 36.49595 Å^3
• 极化表面积: 90.27 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: 4
• 质子供体: 1
• Log P: 0.73
• LOG S: -2.64
• 极化表面积: 94.03 Å^2
• 可自由旋转的化学键: 3