1-benzyl-N3-[(1-hydroxycyclohexyl)methyl]-4-oxo-N5-(prop-2-en-1-yl)-1,4-dihydropyridine-3,5-dicarboxamide

• ChemBase ID: 654895
• Molecular Formular: C24H29N3O4
• Molecular Mass: 423.50476
• Monoisotopic Mass: 423.21580642
• SMILES: c1(c(=O)c(cn(c1)Cc1ccccc1)C(=O)NCC=C)C(=O)NCC1(O)CCCCC1
• Canonical SMILES: C=CCNC(=O)c1cn(Cc2ccccc2)cc(c1=O)C(=O)NCC1(O)CCCCC1
• InChI: InChI=1S/C24H29N3O4/c1-2-13-25-22(29)19-15-27(14-18-9-5-3-6-10-18)16-20(21(19)28)23(30)26-17-24(31)11-7-4-8-12-24/h2-3,5-6,9-10,15-16,31H,1,4,7-8,11-14,17H2,(H,25,29)(H,26,30)
• InChIKey: QUEIRTVBZFPLQA-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-benzyl-N3-[(1-hydroxycyclohexyl)methyl]-4-oxo-N5-(prop-2-en-1-yl)-1,4-dihydropyridine-3,5-dicarboxamide
• IUPAC Traditional name: 1-benzyl-N3-[(1-hydroxycyclohexyl)methyl]-4-oxo-N5-(prop-2-en-1-yl)pyridine-3,5-dicarboxamide
• Synonyms: N-allyl-1-benzyl-N'-[(1-hydroxycyclohexyl)methyl]-4-oxo-1,4-dihydro-3,5-pyridinedicarboxamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 14.263402
• H Acceptors: 5
• H Donor: 3
• LogD (pH = 5.5): 2.1534123
• LogD (pH = 7.4): 2.1534128
• Log P: 2.1534128
• Molar Refractivity: 119.4689 cm^3
• Polarizability: 45.54428 Å^3
• Polar Surface Area: 98.74 Å^2
• Rotatable Bonds: 8
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 3
• Log P: 1.13
• LOG S: -6.72
• Polar Surface Area: 100.43 Å^2
• Rotatable Bonds: 8