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

• ChemBase ID: 781431
• Molecular Formular: C20H20N4O4
• Molecular Mass: 380.3972
• Monoisotopic Mass: 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

NAMES AND DATABASE IDS

Names

• IUPAC name: 5-{3-[(2H-1,3-benzodioxol-5-yl)amino]piperidine-1-carbonyl}-6-methyl-2-oxo-1,2-dihydropyridine-3-carbonitrile
• IUPAC Traditional name: 5-[3-(2H-1,3-benzodioxol-5-ylamino)piperidine-1-carbonyl]-6-methyl-2-oxo-1H-pyridine-3-carbonitrile
• Synonyms: 5-{[3-(1,3-benzodioxol-5-ylamino)-1-piperidinyl]carbonyl}-6-methyl-2-oxo-1,2-dihydro-3-pyridinecarbonitrile

CALCULATED PROPERTIES

JChem

• Acid pKa: 6.8792386
• H Acceptors: 6
• H Donor: 2
• LogD (pH = 5.5): 0.36871135
• LogD (pH = 7.4): -0.02833491
• Log P: 0.46955362
• Molar Refractivity: 103.7937 cm^3
• Polarizability: 38.249924 Å^3
• Polar Surface Area: 103.69 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 5
• H Donor: 2
• Log P: 0.69
• LOG S: -2.83
• Polar Surface Area: 107.45 Å^2
• Rotatable Bonds: 3