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

• ChemBase ID: 749362
• Molecular Formular: C21H30N4O2
• Molecular Mass: 370.4885
• Monoisotopic Mass: 370.23687622
• SMILES: c1(c(c(c(=O)[nH]c1)C#N)C)C(=O)N(CC1(N2CCCCC2)CCCCC1)C
• Canonical SMILES: N#Cc1c(=O)[nH]cc(c1C)C(=O)N(CC1(CCCCC1)N1CCCCC1)C
• InChI: InChI=1S/C21H30N4O2/c1-16-17(13-22)19(26)23-14-18(16)20(27)24(2)15-21(9-5-3-6-10-21)25-11-7-4-8-12-25/h14H,3-12,15H2,1-2H3,(H,23,26)
• InChIKey: ABLQKVQTQULYKN-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 5-cyano-N,4-dimethyl-6-oxo-N-{[1-(piperidin-1-yl)cyclohexyl]methyl}-1,6-dihydropyridine-3-carboxamide
• IUPAC Traditional name: 5-cyano-N,4-dimethyl-6-oxo-N-{[1-(piperidin-1-yl)cyclohexyl]methyl}-1H-pyridine-3-carboxamide
• Synonyms: 5-cyano-N,4-dimethyl-6-oxo-N-{[1-(1-piperidinyl)cyclohexyl]methyl}-1,6-dihydro-3-pyridinecarboxamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 7.0041056
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): -1.0231472
• LogD (pH = 7.4): 0.2671174
• Log P: 0.37847105
• Molar Refractivity: 106.0606 cm^3
• Polarizability: 40.527004 Å^3
• Polar Surface Area: 76.44 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 1
• Log P: 1.72
• LOG S: -3.63
• Polar Surface Area: 80.2 Å^2
• Rotatable Bonds: 4