1-(2-methoxyethyl)-6-oxo-N-{[4-(1H-1,2,4-triazol-1-yl)phenyl]methyl}piperidine-3-carboxamide

• ChemBase ID: 511744
• Molecular Formular: C18H23N5O3
• Molecular Mass: 357.40692
• Monoisotopic Mass: 357.18008962
• SMILES: N1(C(=O)CCC(C(=O)NCc2ccc(n3ncnc3)cc2)C1)CCOC
• Canonical SMILES: COCCN1CC(CCC1=O)C(=O)NCc1ccc(cc1)n1cncn1
• InChI: InChI=1S/C18H23N5O3/c1-26-9-8-22-11-15(4-7-17(22)24)18(25)20-10-14-2-5-16(6-3-14)23-13-19-12-21-23/h2-3,5-6,12-13,15H,4,7-11H2,1H3,(H,20,25)
• InChIKey: RMLVZFWOGFOODU-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-(2-methoxyethyl)-6-oxo-N-{[4-(1H-1,2,4-triazol-1-yl)phenyl]methyl}piperidine-3-carboxamide
• IUPAC Traditional name: 1-(2-methoxyethyl)-6-oxo-N-{[4-(1,2,4-triazol-1-yl)phenyl]methyl}piperidine-3-carboxamide
• Synonyms: 1-(2-methoxyethyl)-6-oxo-N-[4-(1H-1,2,4-triazol-1-yl)benzyl]-3-piperidinecarboxamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 15.196134
• H Acceptors: 5
• H Donor: 1
• LogD (pH = 5.5): -0.03928062
• LogD (pH = 7.4): -0.039183907
• Log P: -0.03918267
• Molar Refractivity: 97.7523 cm^3
• Polarizability: 37.336525 Å^3
• Polar Surface Area: 89.35 Å^2
• Rotatable Bonds: 7
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 6
• H Donor: 1
• Log P: 0.71
• LOG S: -2.19
• Polar Surface Area: 89.35 Å^2
• Rotatable Bonds: 6