1-benzyl-4-oxo-N3-[(1-phenylcyclopentyl)methyl]-N5-(propan-2-yl)-1,4-dihydropyridine-3,5-dicarboxamide

• ChemBase ID: 376401
• Molecular Formular: C29H33N3O3
• Molecular Mass: 471.59062
• Monoisotopic Mass: 471.25219193
• SMILES: c1(c(=O)c(cn(c1)Cc1ccccc1)C(=O)NCC1(c2ccccc2)CCCC1)C(=O)NC(C)C
• Canonical SMILES: CC(NC(=O)c1cn(Cc2ccccc2)cc(c1=O)C(=O)NCC1(CCCC1)c1ccccc1)C
• InChI: InChI=1S/C29H33N3O3/c1-21(2)31-28(35)25-19-32(17-22-11-5-3-6-12-22)18-24(26(25)33)27(34)30-20-29(15-9-10-16-29)23-13-7-4-8-14-23/h3-8,11-14,18-19,21H,9-10,15-17,20H2,1-2H3,(H,30,34)(H,31,35)
• InChIKey: LSPDXZTVMVNGLJ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

CALCULATED PROPERTIES

JChem

• Acid pKa: 14.926052
• H Acceptors: 4
• H Donor: 2
• LogD (pH = 5.5): 4.3441277
• LogD (pH = 7.4): 4.344128
• Log P: 4.344128
• Molar Refractivity: 137.9146 cm^3
• Polarizability: 52.91384 Å^3
• Polar Surface Area: 78.51 Å^2
• Rotatable Bonds: 8
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 3
• H Donor: 2
• Log P: 3.38
• LOG S: -7.83
• Polar Surface Area: 80.2 Å^2
• Rotatable Bonds: 7