1-benzyl-N-cyclopropyl-4-oxo-5-(4-phenyl-1,2,3,6-tetrahydropyridine-1-carbonyl)-1,4-dihydropyridine-3-carboxamide

• ChemBase ID: 321769
• Molecular Formular: C28H27N3O3
• Molecular Mass: 453.53228
• Monoisotopic Mass: 453.20524174
• SMILES: c1(c(=O)c(C(=O)NC2CC2)cn(c1)Cc1ccccc1)C(=O)N1CC=C(CC1)c1ccccc1
• Canonical SMILES: O=C(c1cn(Cc2ccccc2)cc(c1=O)C(=O)NC1CC1)N1CCC(=CC1)c1ccccc1
• InChI: InChI=1S/C28H27N3O3/c32-26-24(27(33)29-23-11-12-23)18-30(17-20-7-3-1-4-8-20)19-25(26)28(34)31-15-13-22(14-16-31)21-9-5-2-6-10-21/h1-10,13,18-19,23H,11-12,14-17H2,(H,29,33)
• InChIKey: HSMUYKAEGYXNSQ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-benzyl-N-cyclopropyl-4-oxo-5-(4-phenyl-1,2,3,6-tetrahydropyridine-1-carbonyl)-1,4-dihydropyridine-3-carboxamide
• IUPAC Traditional name: 1-benzyl-N-cyclopropyl-4-oxo-5-(4-phenyl-3,6-dihydro-2H-pyridine-1-carbonyl)pyridine-3-carboxamide
• Synonyms: 1-benzyl-N-cyclopropyl-4-oxo-5-[(4-phenyl-3,6-dihydro-1(2H)-pyridinyl)carbonyl]-1,4-dihydro-3-pyridinecarboxamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 15.108571
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): 3.2387161
• LogD (pH = 7.4): 3.2387168
• Log P: 3.2387168
• Molar Refractivity: 132.6996 cm^3
• Polarizability: 50.17433 Å^3
• Polar Surface Area: 69.72 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 3
• H Donor: 1
• Log P: 1.44
• LOG S: -7.04
• Polar Surface Area: 71.41 Å^2
• Rotatable Bonds: 6