6-[3-(5-oxo-4-phenyl-4,5-dihydro-1H-1,2,4-triazol-3-yl)piperidine-1-carbonyl]-1,2-dihydropyridin-2-one

• ChemBase ID: 355753
• Molecular Formular: C19H19N5O3
• Molecular Mass: 365.38586
• Monoisotopic Mass: 365.14878949
• SMILES: n1(c(n[nH]c1=O)C1CN(C(=O)c2[nH]c(=O)ccc2)CCC1)c1ccccc1
• Canonical SMILES: O=c1cccc([nH]1)C(=O)N1CCCC(C1)c1n[nH]c(=O)n1c1ccccc1
• InChI: InChI=1S/C19H19N5O3/c25-16-10-4-9-15(20-16)18(26)23-11-5-6-13(12-23)17-21-22-19(27)24(17)14-7-2-1-3-8-14/h1-4,7-10,13H,5-6,11-12H2,(H,20,25)(H,22,27)
• InChIKey: ZRCDOBXMAUDPJW-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 6-[3-(5-oxo-4-phenyl-4,5-dihydro-1H-1,2,4-triazol-3-yl)piperidine-1-carbonyl]-1,2-dihydropyridin-2-one
• IUPAC Traditional name: 6-[3-(5-oxo-4-phenyl-1H-1,2,4-triazol-3-yl)piperidine-1-carbonyl]-1H-pyridin-2-one
• Synonyms: 6-{[3-(5-oxo-4-phenyl-4,5-dihydro-1H-1,2,4-triazol-3-yl)piperidin-1-yl]carbonyl}pyridin-2(1H)-one

CALCULATED PROPERTIES

JChem

• Acid pKa: 9.08221
• H Acceptors: 4
• H Donor: 2
• LogD (pH = 5.5): 1.0589333
• LogD (pH = 7.4): 1.0508549
• Log P: 1.0590378
• Molar Refractivity: 100.3903 cm^3
• Polarizability: 37.113598 Å^3
• Polar Surface Area: 94.11 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 2
• Log P: -1.18
• LOG S: -2.17
• Polar Surface Area: 103.85 Å^2
• Rotatable Bonds: 3