3-propoxy-N-[4-(1H-1,2,4-triazol-1-yl)phenyl]piperidine-1-carboxamide

• ChemBase ID: 718745
• Molecular Formular: C17H23N5O2
• Molecular Mass: 329.39682
• Monoisotopic Mass: 329.185175
• SMILES: C(=O)(N1CC(OCCC)CCC1)Nc1ccc(n2ncnc2)cc1
• Canonical SMILES: CCCOC1CCCN(C1)C(=O)Nc1ccc(cc1)n1cncn1
• InChI: InChI=1S/C17H23N5O2/c1-2-10-24-16-4-3-9-21(11-16)17(23)20-14-5-7-15(8-6-14)22-13-18-12-19-22/h5-8,12-13,16H,2-4,9-11H2,1H3,(H,20,23)
• InChIKey: JEMWWQVSNZNMSF-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-propoxy-N-[4-(1H-1,2,4-triazol-1-yl)phenyl]piperidine-1-carboxamide
• IUPAC Traditional name: 3-propoxy-N-[4-(1,2,4-triazol-1-yl)phenyl]piperidine-1-carboxamide
• Synonyms: 3-propoxy-N-[4-(1H-1,2,4-triazol-1-yl)phenyl]piperidine-1-carboxamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 14.488663
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): 2.0218832
• LogD (pH = 7.4): 2.0219798
• Log P: 2.021981
• Molar Refractivity: 94.4542 cm^3
• Polarizability: 35.394115 Å^3
• Polar Surface Area: 72.28 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 1
• Log P: 1.15
• LOG S: -2.58
• Polar Surface Area: 72.28 Å^2
• Rotatable Bonds: 5