N3-benzyl-N3,N5-dimethyl-4-oxo-1-(3-phenylpropyl)-1,4-dihydropyridine-3,5-dicarboxamide

• ChemBase ID: 626666
• Molecular Formular: C25H27N3O3
• Molecular Mass: 417.50018
• Monoisotopic Mass: 417.20524174
• SMILES: c1(c(=O)c(cn(c1)CCCc1ccccc1)C(=O)NC)C(=O)N(Cc1ccccc1)C
• Canonical SMILES: CNC(=O)c1cn(CCCc2ccccc2)cc(c1=O)C(=O)N(Cc1ccccc1)C
• InChI: InChI=1S/C25H27N3O3/c1-26-24(30)21-17-28(15-9-14-19-10-5-3-6-11-19)18-22(23(21)29)25(31)27(2)16-20-12-7-4-8-13-20/h3-8,10-13,17-18H,9,14-16H2,1-2H3,(H,26,30)
• InChIKey: MCECYUYSQUDAAN-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

CALCULATED PROPERTIES

JChem

• Acid pKa: 15.3560295
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): 3.0706046
• LogD (pH = 7.4): 3.0706048
• Log P: 3.0706048
• Molar Refractivity: 121.9754 cm^3
• Polarizability: 46.198406 Å^3
• Polar Surface Area: 69.72 Å^2
• Rotatable Bonds: 8
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 3
• H Donor: 1
• Log P: 1.69
• LOG S: -6.01
• Polar Surface Area: 71.41 Å^2
• Rotatable Bonds: 8