N3-butyl-1-cyclohexyl-4-oxo-N5-[3-(pyridin-4-yl)propyl]-1,4-dihydropyridine-3,5-dicarboxamide

• ChemBase ID: 560499
• Molecular Formular: C25H34N4O3
• Molecular Mass: 438.56246
• Monoisotopic Mass: 438.26309097
• SMILES: c1(c(=O)c(cn(c1)C1CCCCC1)C(=O)NCCCC)C(=O)NCCCc1ccncc1
• Canonical SMILES: CCCCNC(=O)c1cn(cc(c1=O)C(=O)NCCCc1ccncc1)C1CCCCC1
• InChI: InChI=1S/C25H34N4O3/c1-2-3-13-27-24(31)21-17-29(20-9-5-4-6-10-20)18-22(23(21)30)25(32)28-14-7-8-19-11-15-26-16-12-19/h11-12,15-18,20H,2-10,13-14H2,1H3,(H,27,31)(H,28,32)
• InChIKey: DOANTTJWCCLXIM-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N3-butyl-1-cyclohexyl-4-oxo-N5-[3-(pyridin-4-yl)propyl]-1,4-dihydropyridine-3,5-dicarboxamide
• IUPAC Traditional name: N3-butyl-1-cyclohexyl-4-oxo-N5-[3-(pyridin-4-yl)propyl]pyridine-3,5-dicarboxamide
• Synonyms: N-butyl-1-cyclohexyl-4-oxo-N'-[3-(4-pyridinyl)propyl]-1,4-dihydro-3,5-pyridinedicarboxamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 15.003536
• H Acceptors: 5
• H Donor: 2
• LogD (pH = 5.5): 2.911252
• LogD (pH = 7.4): 3.0262094
• Log P: 3.0279527
• Molar Refractivity: 125.197 cm^3
• Polarizability: 47.947945 Å^3
• Polar Surface Area: 91.4 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: 1.92
• LOG S: -7.47
• Polar Surface Area: 93.09 Å^2
• Rotatable Bonds: 8