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

• ChemBase ID: 700864
• Molecular Formular: C24H29N3O3
• Molecular Mass: 407.50536
• Monoisotopic Mass: 407.2208918
• SMILES: c1(c(=O)c(cn(c1)Cc1ccccc1)C(=O)NCC=C)C(=O)N(C1CCCCC1)C
• Canonical SMILES: C=CCNC(=O)c1cn(Cc2ccccc2)cc(c1=O)C(=O)N(C1CCCCC1)C
• InChI: InChI=1S/C24H29N3O3/c1-3-14-25-23(29)20-16-27(15-18-10-6-4-7-11-18)17-21(22(20)28)24(30)26(2)19-12-8-5-9-13-19/h3-4,6-7,10-11,16-17,19H,1,5,8-9,12-15H2,2H3,(H,25,29)
• InChIKey: YPLGPWGKWLCSHC-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

CALCULATED PROPERTIES

JChem

• Acid pKa: 15.226325
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): 3.1434212
• LogD (pH = 7.4): 3.1434221
• Log P: 3.1434221
• Molar Refractivity: 118.1837 cm^3
• Polarizability: 44.917366 Å^3
• Polar Surface Area: 69.72 Å^2
• Rotatable Bonds: 7
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 3
• H Donor: 1
• Log P: 1.39
• LOG S: -5.84
• Polar Surface Area: 71.41 Å^2
• Rotatable Bonds: 7