N-tert-butyl-4-oxo-5-(3-phenylpiperidine-1-carbonyl)-1-(propan-2-yl)-1,4-dihydropyridine-3-carboxamide

• ChemBase ID: 388593
• Molecular Formular: C25H33N3O3
• Molecular Mass: 423.54782
• Monoisotopic Mass: 423.25219193
• SMILES: c1(c(=O)c(cn(c1)C(C)C)C(=O)NC(C)(C)C)C(=O)N1CC(c2ccccc2)CCC1
• Canonical SMILES: O=C(c1cn(cc(c1=O)C(=O)NC(C)(C)C)C(C)C)N1CCCC(C1)c1ccccc1
• InChI: InChI=1S/C25H33N3O3/c1-17(2)28-15-20(23(30)26-25(3,4)5)22(29)21(16-28)24(31)27-13-9-12-19(14-27)18-10-7-6-8-11-18/h6-8,10-11,15-17,19H,9,12-14H2,1-5H3,(H,26,30)
• InChIKey: HYHKADFVSHZLPK-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N-tert-butyl-4-oxo-5-(3-phenylpiperidine-1-carbonyl)-1-(propan-2-yl)-1,4-dihydropyridine-3-carboxamide
• IUPAC Traditional name: N-tert-butyl-1-isopropyl-4-oxo-5-(3-phenylpiperidine-1-carbonyl)pyridine-3-carboxamide
• Synonyms: N-(tert-butyl)-1-isopropyl-4-oxo-5-[(3-phenyl-1-piperidinyl)carbonyl]-1,4-dihydro-3-pyridinecarboxamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 15.184936
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): 3.0649135
• LogD (pH = 7.4): 3.0649142
• Log P: 3.0649142
• Molar Refractivity: 123.0758 cm^3
• Polarizability: 47.001938 Å^3
• Polar Surface Area: 69.72 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 3
• H Donor: 1
• Log P: 1.85
• LOG S: -6.68
• Polar Surface Area: 71.41 Å^2
• Rotatable Bonds: 4