N3-cyclohexyl-1-cyclopropyl-4-oxo-N5-[(4-phenyloxan-4-yl)methyl]-1,4-dihydropyridine-3,5-dicarboxamide

• ChemBase ID: 604587
• Molecular Formular: C28H35N3O4
• Molecular Mass: 477.5952
• Monoisotopic Mass: 477.26275662
• SMILES: c1(c(=O)c(cn(c1)C1CC1)C(=O)NCC1(c2ccccc2)CCOCC1)C(=O)NC1CCCCC1
• Canonical SMILES: O=C(c1cn(cc(c1=O)C(=O)NC1CCCCC1)C1CC1)NCC1(CCOCC1)c1ccccc1
• InChI: InChI=1S/C28H35N3O4/c32-25-23(26(33)29-19-28(13-15-35-16-14-28)20-7-3-1-4-8-20)17-31(22-11-12-22)18-24(25)27(34)30-21-9-5-2-6-10-21/h1,3-4,7-8,17-18,21-22H,2,5-6,9-16,19H2,(H,29,33)(H,30,34)
• InChIKey: FRWSNCKDRAHXBD-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N3-cyclohexyl-1-cyclopropyl-4-oxo-N5-[(4-phenyloxan-4-yl)methyl]-1,4-dihydropyridine-3,5-dicarboxamide
• IUPAC Traditional name: N3-cyclohexyl-1-cyclopropyl-4-oxo-N5-[(4-phenyloxan-4-yl)methyl]pyridine-3,5-dicarboxamide
• Synonyms: N-cyclohexyl-1-cyclopropyl-4-oxo-N'-[(4-phenyltetrahydro-2H-pyran-4-yl)methyl]-1,4-dihydro-3,5-pyridinedicarboxamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 14.85648
• H Acceptors: 5
• H Donor: 2
• LogD (pH = 5.5): 2.8631787
• LogD (pH = 7.4): 2.8631794
• Log P: 2.8631794
• Molar Refractivity: 134.5095 cm^3
• Polarizability: 51.767754 Å^3
• Polar Surface Area: 87.74 Å^2
• Rotatable Bonds: 7
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 2
• Log P: 1.52
• LOG S: -6.58
• Polar Surface Area: 89.43 Å^2
• Rotatable Bonds: 7