5-cyano-N-[1-(cyclohexylmethyl)piperidin-3-yl]-2-methyl-6-oxo-1,6-dihydropyridine-3-carboxamide

• ChemBase ID: 760883
• Molecular Formular: C20H28N4O2
• Molecular Mass: 356.46192
• Monoisotopic Mass: 356.22122616
• SMILES: c1(cc(c(=O)[nH]c1C)C#N)C(=O)NC1CN(CC2CCCCC2)CCC1
• Canonical SMILES: N#Cc1cc(C(=O)NC2CCCN(C2)CC2CCCCC2)c([nH]c1=O)C
• InChI: InChI=1S/C20H28N4O2/c1-14-18(10-16(11-21)19(25)22-14)20(26)23-17-8-5-9-24(13-17)12-15-6-3-2-4-7-15/h10,15,17H,2-9,12-13H2,1H3,(H,22,25)(H,23,26)
• InChIKey: CFXHZRFXTDFXAS-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 5-cyano-N-[1-(cyclohexylmethyl)piperidin-3-yl]-2-methyl-6-oxo-1,6-dihydropyridine-3-carboxamide
• IUPAC Traditional name: 5-cyano-N-[1-(cyclohexylmethyl)piperidin-3-yl]-2-methyl-6-oxo-1H-pyridine-3-carboxamide
• Synonyms: 5-cyano-N-[1-(cyclohexylmethyl)-3-piperidinyl]-2-methyl-6-oxo-1,6-dihydro-3-pyridinecarboxamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 6.873929
• H Acceptors: 4
• H Donor: 2
• LogD (pH = 5.5): -1.162327
• LogD (pH = 7.4): 0.0628438
• Log P: 0.16272716
• Molar Refractivity: 102.6114 cm^3
• Polarizability: 38.687637 Å^3
• Polar Surface Area: 85.23 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 2
• Log P: 1.75
• LOG S: -3.56
• Polar Surface Area: 88.99 Å^2
• Rotatable Bonds: 4