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

• ChemBase ID: 531941
• Molecular Formular: C22H28N4O4
• Molecular Mass: 412.48212
• Monoisotopic Mass: 412.2110554
• SMILES: c1(c(=O)[nH]c(cc1)CN1CC(N(C)C)CCC1)C(=O)NCc1cc2c(OCO2)cc1
• Canonical SMILES: CN(C1CCCN(C1)Cc1ccc(c(=O)[nH]1)C(=O)NCc1ccc2c(c1)OCO2)C
• InChI: InChI=1S/C22H28N4O4/c1-25(2)17-4-3-9-26(13-17)12-16-6-7-18(22(28)24-16)21(27)23-11-15-5-8-19-20(10-15)30-14-29-19/h5-8,10,17H,3-4,9,11-14H2,1-2H3,(H,23,27)(H,24,28)
• InChIKey: VSWGECLGGLCGHV-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

CALCULATED PROPERTIES

JChem

• Acid pKa: 10.270704
• H Acceptors: 6
• H Donor: 2
• LogD (pH = 5.5): -2.726206
• LogD (pH = 7.4): -1.443077
• Log P: 0.38651666
• Molar Refractivity: 115.5379 cm^3
• Polarizability: 43.954163 Å^3
• Polar Surface Area: 83.14 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 6
• H Donor: 2
• Log P: 0.26
• LOG S: -3.74
• Polar Surface Area: 86.9 Å^2
• Rotatable Bonds: 6