1-[(3-methoxyphenyl)methyl]-6-oxo-N-[(5-oxo-4,5-dihydro-1H-1,2,4-triazol-3-yl)methyl]piperidine-3-carboxamide

• ChemBase ID: 527970
• Molecular Formular: C17H21N5O4
• Molecular Mass: 359.37974
• Monoisotopic Mass: 359.15935418
• SMILES: N1(C(=O)CCC(C(=O)NCc2[nH]c(=O)[nH]n2)C1)Cc1cc(OC)ccc1
• Canonical SMILES: COc1cccc(c1)CN1CC(CCC1=O)C(=O)NCc1n[nH]c(=O)[nH]1
• InChI: InChI=1S/C17H21N5O4/c1-26-13-4-2-3-11(7-13)9-22-10-12(5-6-15(22)23)16(24)18-8-14-19-17(25)21-20-14/h2-4,7,12H,5-6,8-10H2,1H3,(H,18,24)(H2,19,20,21,25)
• InChIKey: QGXJTPCXCJOJLE-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-[(3-methoxyphenyl)methyl]-6-oxo-N-[(5-oxo-4,5-dihydro-1H-1,2,4-triazol-3-yl)methyl]piperidine-3-carboxamide
• IUPAC Traditional name: 1-[(3-methoxyphenyl)methyl]-6-oxo-N-[(5-oxo-1,4-dihydro-1,2,4-triazol-3-yl)methyl]piperidine-3-carboxamide
• Synonyms: 1-(3-methoxybenzyl)-6-oxo-N-[(5-oxo-4,5-dihydro-1H-1,2,4-triazol-3-yl)methyl]-3-piperidinecarboxamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 8.413788
• H Acceptors: 5
• H Donor: 3
• LogD (pH = 5.5): -0.40819627
• LogD (pH = 7.4): -0.44471222
• Log P: -0.40770668
• Molar Refractivity: 92.2427 cm^3
• Polarizability: 35.3893 Å^3
• Polar Surface Area: 112.13 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 5
• H Donor: 3
• Log P: -1.44
• LOG S: -1.9
• Polar Surface Area: 120.18 Å^2
• Rotatable Bonds: 6