1-(cyclohexylmethyl)-4-oxo-N-(propan-2-yl)-5-(thiomorpholine-4-carbonyl)-1,4-dihydropyridine-3-carboxamide

• ChemBase ID: 648115
• Molecular Formular: C21H31N3O3S
• Molecular Mass: 405.55414
• Monoisotopic Mass: 405.20861287
• SMILES: c1(c(=O)c(C(=O)NC(C)C)cn(c1)CC1CCCCC1)C(=O)N1CCSCC1
• Canonical SMILES: CC(NC(=O)c1cn(CC2CCCCC2)cc(c1=O)C(=O)N1CCSCC1)C
• InChI: InChI=1S/C21H31N3O3S/c1-15(2)22-20(26)17-13-23(12-16-6-4-3-5-7-16)14-18(19(17)25)21(27)24-8-10-28-11-9-24/h13-16H,3-12H2,1-2H3,(H,22,26)
• InChIKey: NBSYDOQGENOLRG-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-(cyclohexylmethyl)-4-oxo-N-(propan-2-yl)-5-(thiomorpholine-4-carbonyl)-1,4-dihydropyridine-3-carboxamide
• IUPAC Traditional name: 1-(cyclohexylmethyl)-N-isopropyl-4-oxo-5-(thiomorpholine-4-carbonyl)pyridine-3-carboxamide
• Synonyms: 1-(cyclohexylmethyl)-N-isopropyl-4-oxo-5-(4-thiomorpholinylcarbonyl)-1,4-dihydro-3-pyridinecarboxamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 15.341001
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): 2.1372533
• LogD (pH = 7.4): 2.1372538
• Log P: 2.1372538
• Molar Refractivity: 113.6667 cm^3
• Polarizability: 43.43968 Å^3
• Polar Surface Area: 69.72 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 3
• H Donor: 1
• Log P: 1.41
• LOG S: -5.26
• Polar Surface Area: 71.41 Å^2
• Rotatable Bonds: 4