N,6-dimethyl-N-({1-[2-(2-methylphenyl)ethyl]piperidin-3-yl}methyl)-2-oxo-1,2-dihydropyridine-4-carboxamide

• ChemBase ID: 644900
• Molecular Formular: C23H31N3O2
• Molecular Mass: 381.51114
• Monoisotopic Mass: 381.24162725
• SMILES: c1(C(=O)N(CC2CN(CCc3c(C)cccc3)CCC2)C)cc(=O)[nH]c(c1)C
• Canonical SMILES: CN(C(=O)c1cc(C)[nH]c(=O)c1)CC1CCCN(C1)CCc1ccccc1C
• InChI: InChI=1S/C23H31N3O2/c1-17-7-4-5-9-20(17)10-12-26-11-6-8-19(16-26)15-25(3)23(28)21-13-18(2)24-22(27)14-21/h4-5,7,9,13-14,19H,6,8,10-12,15-16H2,1-3H3,(H,24,27)
• InChIKey: DMVIBELJVMGQOH-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N,6-dimethyl-N-({1-[2-(2-methylphenyl)ethyl]piperidin-3-yl}methyl)-2-oxo-1,2-dihydropyridine-4-carboxamide
• IUPAC Traditional name: N,2-dimethyl-N-({1-[2-(2-methylphenyl)ethyl]piperidin-3-yl}methyl)-6-oxo-1H-pyridine-4-carboxamide
• Synonyms: N,6-dimethyl-N-({1-[2-(2-methylphenyl)ethyl]piperidin-3-yl}methyl)-2-oxo-1,2-dihydropyridine-4-carboxamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 10.978344
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): -1.0035759
• LogD (pH = 7.4): 0.365731
• Log P: 2.2152503
• Molar Refractivity: 116.0583 cm^3
• Polarizability: 43.48809 Å^3
• Polar Surface Area: 52.65 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 3
• H Donor: 1
• Log P: 2.16
• LOG S: -3.83
• Polar Surface Area: 56.41 Å^2
• Rotatable Bonds: 6