N3-cyclohexyl-N5-[2-(3-fluorophenyl)ethyl]-N3-methyl-4-oxo-1-(oxolan-2-ylmethyl)-1,4-dihydropyridine-3,5-dicarboxamide

• ChemBase ID: 446247
• Molecular Formular: C27H34FN3O4
• Molecular Mass: 483.5749632
• Monoisotopic Mass: 483.2533348
• SMILES: c1(c(=O)c(cn(c1)CC1OCCC1)C(=O)NCCc1cc(F)ccc1)C(=O)N(C1CCCCC1)C
• Canonical SMILES: Fc1cccc(c1)CCNC(=O)c1cn(CC2CCCO2)cc(c1=O)C(=O)N(C1CCCCC1)C
• InChI: InChI=1S/C27H34FN3O4/c1-30(21-9-3-2-4-10-21)27(34)24-18-31(16-22-11-6-14-35-22)17-23(25(24)32)26(33)29-13-12-19-7-5-8-20(28)15-19/h5,7-8,15,17-18,21-22H,2-4,6,9-14,16H2,1H3,(H,29,33)
• InChIKey: LDRGCSFYHDWSGD-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N3-cyclohexyl-N5-[2-(3-fluorophenyl)ethyl]-N3-methyl-4-oxo-1-(oxolan-2-ylmethyl)-1,4-dihydropyridine-3,5-dicarboxamide
• IUPAC Traditional name: N3-cyclohexyl-N5-[2-(3-fluorophenyl)ethyl]-N3-methyl-4-oxo-1-(oxolan-2-ylmethyl)pyridine-3,5-dicarboxamide
• Synonyms: N-cyclohexyl-N'-[2-(3-fluorophenyl)ethyl]-N-methyl-4-oxo-1-(tetrahydro-2-furanylmethyl)-1,4-dihydro-3,5-pyridinedicarboxamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 14.734302
• H Acceptors: 5
• H Donor: 1
• LogD (pH = 5.5): 3.2621236
• LogD (pH = 7.4): 3.2621245
• Log P: 3.2621245
• Molar Refractivity: 132.2471 cm^3
• Polarizability: 50.341286 Å^3
• Polar Surface Area: 78.95 Å^2
• Rotatable Bonds: 8
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 1
• Log P: 1.54
• LOG S: -6.97
• Polar Surface Area: 80.64 Å^2
• Rotatable Bonds: 8