N-[1-(2,3-dihydro-1H-inden-2-yl)piperidin-3-yl]-6-methyl-4-oxo-1,4-dihydropyridine-3-carboxamide

• ChemBase ID: 654920
• Molecular Formular: C21H25N3O2
• Molecular Mass: 351.4421
• Monoisotopic Mass: 351.19467706
• SMILES: c1(C(=O)NC2CN(C3Cc4c(C3)cccc4)CCC2)c(=O)cc([nH]c1)C
• Canonical SMILES: O=C(c1c[nH]c(cc1=O)C)NC1CCCN(C1)C1Cc2c(C1)cccc2
• InChI: InChI=1S/C21H25N3O2/c1-14-9-20(25)19(12-22-14)21(26)23-17-7-4-8-24(13-17)18-10-15-5-2-3-6-16(15)11-18/h2-3,5-6,9,12,17-18H,4,7-8,10-11,13H2,1H3,(H,22,25)(H,23,26)
• InChIKey: NDNHXSISCFLBPX-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N-[1-(2,3-dihydro-1H-inden-2-yl)piperidin-3-yl]-6-methyl-4-oxo-1,4-dihydropyridine-3-carboxamide
• IUPAC Traditional name: N-[1-(2,3-dihydro-1H-inden-2-yl)piperidin-3-yl]-6-methyl-4-oxo-1H-pyridine-3-carboxamide
• Synonyms: N-[1-(2,3-dihydro-1H-inden-2-yl)-3-piperidinyl]-6-methyl-4-oxo-1,4-dihydro-3-pyridinecarboxamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 12.131335
• H Acceptors: 4
• H Donor: 2
• LogD (pH = 5.5): -0.44510853
• LogD (pH = 7.4): 1.3243557
• Log P: 2.0767999
• Molar Refractivity: 103.8064 cm^3
• Polarizability: 39.069355 Å^3
• Polar Surface Area: 61.44 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 3
• H Donor: 2
• Log P: 1.32
• LOG S: -2.89
• Polar Surface Area: 65.2 Å^2
• Rotatable Bonds: 3