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

• ChemBase ID: 683071
• Molecular Formular: C26H27N3O3
• Molecular Mass: 429.51088
• Monoisotopic Mass: 429.20524174
• SMILES: c1(c(=O)c(cn(c1)Cc1ccccc1)C(=O)NCC=C)C(=O)NCCCc1ccccc1
• Canonical SMILES: C=CCNC(=O)c1cn(Cc2ccccc2)cc(c1=O)C(=O)NCCCc1ccccc1
• InChI: InChI=1S/C26H27N3O3/c1-2-15-27-25(31)22-18-29(17-21-12-7-4-8-13-21)19-23(24(22)30)26(32)28-16-9-14-20-10-5-3-6-11-20/h2-8,10-13,18-19H,1,9,14-17H2,(H,27,31)(H,28,32)
• InChIKey: IPPYLSBXQLAJCR-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

CALCULATED PROPERTIES

JChem

• Acid pKa: 14.9807205
• H Acceptors: 4
• H Donor: 2
• LogD (pH = 5.5): 3.5781782
• LogD (pH = 7.4): 3.5781786
• Log P: 3.5781786
• Molar Refractivity: 126.2414 cm^3
• Polarizability: 47.87698 Å^3
• Polar Surface Area: 78.51 Å^2
• Rotatable Bonds: 10
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 3
• H Donor: 2
• Log P: 2.14
• LOG S: -7.49
• Polar Surface Area: 80.2 Å^2
• Rotatable Bonds: 10