5-(4-methylpiperidine-1-carbonyl)-4-oxo-N-[(5-phenyl-1,2-oxazol-3-yl)methyl]-1-(propan-2-yl)-1,4-dihydropyridine-3-carboxamide

• ChemBase ID: 839144
• Molecular Formular: C26H30N4O4
• Molecular Mass: 462.5408
• Monoisotopic Mass: 462.22670546
• SMILES: c1(c(=O)c(cn(c1)C(C)C)C(=O)NCc1noc(c1)c1ccccc1)C(=O)N1CCC(CC1)C
• Canonical SMILES: CC1CCN(CC1)C(=O)c1cn(cc(c1=O)C(=O)NCc1noc(c1)c1ccccc1)C(C)C
• InChI: InChI=1S/C26H30N4O4/c1-17(2)30-15-21(24(31)22(16-30)26(33)29-11-9-18(3)10-12-29)25(32)27-14-20-13-23(34-28-20)19-7-5-4-6-8-19/h4-8,13,15-18H,9-12,14H2,1-3H3,(H,27,32)
• InChIKey: BUVDKCZYZNURPR-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

CALCULATED PROPERTIES

JChem

• Acid pKa: 13.336479
• H Acceptors: 5
• H Donor: 1
• LogD (pH = 5.5): 2.5369127
• LogD (pH = 7.4): 2.5369134
• Log P: 2.5369139
• Molar Refractivity: 129.7983 cm^3
• Polarizability: 50.255405 Å^3
• Polar Surface Area: 95.75 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 5
• H Donor: 1
• Log P: 1.62
• LOG S: -6.73
• Polar Surface Area: 97.44 Å^2
• Rotatable Bonds: 5