N-(2H-1,3-benzodioxol-5-ylmethyl)-6-[(3-carbamoylpiperidin-1-yl)methyl]-2-oxo-1,2-dihydropyridine-3-carboxamide

• ChemBase ID: 733701
• Molecular Formular: C21H24N4O5
• Molecular Mass: 412.43906
• Monoisotopic Mass: 412.17466989
• SMILES: c1(c(=O)[nH]c(cc1)CN1CC(C(=O)N)CCC1)C(=O)NCc1cc2c(OCO2)cc1
• Canonical SMILES: NC(=O)C1CCCN(C1)Cc1ccc(c(=O)[nH]1)C(=O)NCc1ccc2c(c1)OCO2
• InChI: InChI=1S/C21H24N4O5/c22-19(26)14-2-1-7-25(10-14)11-15-4-5-16(21(28)24-15)20(27)23-9-13-3-6-17-18(8-13)30-12-29-17/h3-6,8,14H,1-2,7,9-12H2,(H2,22,26)(H,23,27)(H,24,28)
• InChIKey: LEXAVLCXIXJSID-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N-(2H-1,3-benzodioxol-5-ylmethyl)-6-[(3-carbamoylpiperidin-1-yl)methyl]-2-oxo-1,2-dihydropyridine-3-carboxamide
• IUPAC Traditional name: N-(2H-1,3-benzodioxol-5-ylmethyl)-6-[(3-carbamoylpiperidin-1-yl)methyl]-2-oxo-1H-pyridine-3-carboxamide
• Synonyms: 6-{[3-(aminocarbonyl)piperidin-1-yl]methyl}-N-(1,3-benzodioxol-5-ylmethyl)-2-oxo-1,2-dihydropyridine-3-carboxamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 10.173771
• H Acceptors: 6
• H Donor: 3
• LogD (pH = 5.5): -2.7658584
• LogD (pH = 7.4): -1.0091844
• Log P: -0.3454702
• Molar Refractivity: 110.3577 cm^3
• Polarizability: 41.84103 Å^3
• Polar Surface Area: 122.99 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 6
• H Donor: 3
• Log P: -0.87
• LOG S: -2.77
• Polar Surface Area: 126.75 Å^2
• Rotatable Bonds: 6