N3-cycloheptyl-1-cyclopropyl-4-oxo-N5-(2-phenylpropyl)-1,4-dihydropyridine-3,5-dicarboxamide

• ChemBase ID: 760166
• Molecular Formular: C26H33N3O3
• Molecular Mass: 435.55852
• Monoisotopic Mass: 435.25219193
• SMILES: c1(c(=O)c(cn(c1)C1CC1)C(=O)NCC(c1ccccc1)C)C(=O)NC1CCCCCC1
• Canonical SMILES: O=C(c1cn(cc(c1=O)C(=O)NC1CCCCCC1)C1CC1)NCC(c1ccccc1)C
• InChI: InChI=1S/C26H33N3O3/c1-18(19-9-5-4-6-10-19)15-27-25(31)22-16-29(21-13-14-21)17-23(24(22)30)26(32)28-20-11-7-2-3-8-12-20/h4-6,9-10,16-18,20-21H,2-3,7-8,11-15H2,1H3,(H,27,31)(H,28,32)
• InChIKey: GWZPEOUDTZBZFG-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N3-cycloheptyl-1-cyclopropyl-4-oxo-N5-(2-phenylpropyl)-1,4-dihydropyridine-3,5-dicarboxamide
• IUPAC Traditional name: N3-cycloheptyl-1-cyclopropyl-4-oxo-N5-(2-phenylpropyl)pyridine-3,5-dicarboxamide
• Synonyms: N-cycloheptyl-1-cyclopropyl-4-oxo-N'-(2-phenylpropyl)-1,4-dihydro-3,5-pyridinedicarboxamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 14.958516
• H Acceptors: 4
• H Donor: 2
• LogD (pH = 5.5): 3.7522628
• LogD (pH = 7.4): 3.7522635
• Log P: 3.7522635
• Molar Refractivity: 125.1631 cm^3
• Polarizability: 48.115257 Å^3
• Polar Surface Area: 78.51 Å^2
• Rotatable Bonds: 7
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 3
• H Donor: 2
• Log P: 2.77
• LOG S: -7.66
• Polar Surface Area: 80.2 Å^2
• Rotatable Bonds: 7