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

• ChemBase ID: 675324
• Molecular Formular: C21H33N3O2
• Molecular Mass: 359.50562
• Monoisotopic Mass: 359.25727731
• SMILES: c1(c([nH]c(cc1=O)C)C)C(=O)N(CC1(N2CCCCC2)CCCCC1)C
• Canonical SMILES: CN(C(=O)c1c(C)[nH]c(cc1=O)C)CC1(CCCCC1)N1CCCCC1
• InChI: InChI=1S/C21H33N3O2/c1-16-14-18(25)19(17(2)22-16)20(26)23(3)15-21(10-6-4-7-11-21)24-12-8-5-9-13-24/h14H,4-13,15H2,1-3H3,(H,22,25)
• InChIKey: STYDHXKYUZSNLO-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

CALCULATED PROPERTIES

JChem

• Acid pKa: 11.784861
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): -0.7489277
• LogD (pH = 7.4): 0.7968033
• Log P: 2.4975996
• Molar Refractivity: 108.0094 cm^3
• Polarizability: 40.680706 Å^3
• Polar Surface Area: 52.65 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 3
• H Donor: 1
• Log P: 2.21
• LOG S: -3.71
• Polar Surface Area: 56.41 Å^2
• Rotatable Bonds: 4