5-{3-[(2H-1,3-benzodioxol-5-yl)amino]piperidine-1-carbonyl}-6-methyl-2-oxo-1,2-dihydropyridine-3-carbonitrile

• ChemBase编号: 781431
• 分子式: C20H20N4O4
• 平均质量: 380.3972
• 单一同位素质量: 380.14845514
• SMILES: c1(C(=O)N2CC(Nc3cc4c(OCO4)cc3)CCC2)cc(c(=O)[nH]c1C)C#N
• Canonical SMILES: N#Cc1cc(c([nH]c1=O)C)C(=O)N1CCCC(C1)Nc1ccc2c(c1)OCO2
• InChI: InChI=1S/C20H20N4O4/c1-12-16(7-13(9-21)19(25)22-12)20(26)24-6-2-3-15(10-24)23-14-4-5-17-18(8-14)28-11-27-17/h4-5,7-8,15,23H,2-3,6,10-11H2,1H3,(H,22,25)
• InChIKey: CUZSEXMCDPSGLI-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 6.8792386
• 质子受体: 6
• 质子供体: 2
• LogD (pH = 5.5): 0.36871135
• LogD (pH = 7.4): -0.02833491
• Log P: 0.46955362
• 摩尔折射率: 103.7937 cm^3
• 极化性: 38.249924 Å^3
• 极化表面积: 103.69 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: 5
• 质子供体: 2
• Log P: 0.69
• LOG S: -2.83
• 极化表面积: 107.45 Å^2
• 可自由旋转的化学键: 3