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

• ChemBase ID: 651204
• Molecular Formular: C28H34FN3O4
• Molecular Mass: 495.5856632
• Monoisotopic Mass: 495.2533348
• SMILES: c1(c(=O)c(cn(c1)CC1OCCC1)C(=O)NCCc1cc(F)ccc1)C(=O)NCCC1=CCCCC1
• Canonical SMILES: Fc1cccc(c1)CCNC(=O)c1cn(CC2CCCO2)cc(c1=O)C(=O)NCCC1=CCCCC1
• InChI: InChI=1S/C28H34FN3O4/c29-22-9-4-8-21(16-22)12-14-31-28(35)25-19-32(17-23-10-5-15-36-23)18-24(26(25)33)27(34)30-13-11-20-6-2-1-3-7-20/h4,6,8-9,16,18-19,23H,1-3,5,7,10-15,17H2,(H,30,34)(H,31,35)
• InChIKey: BKYRBVGVNBUTPC-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

CALCULATED PROPERTIES

JChem

• Acid pKa: 14.504389
• H Acceptors: 5
• H Donor: 2
• LogD (pH = 5.5): 3.3144963
• LogD (pH = 7.4): 3.3144968
• Log P: 3.3144968
• Molar Refractivity: 137.6092 cm^3
• Polarizability: 51.93131 Å^3
• Polar Surface Area: 87.74 Å^2
• Rotatable Bonds: 10
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 2
• Log P: 2.51
• LOG S: -8.47
• Polar Surface Area: 89.43 Å^2
• Rotatable Bonds: 10