1-{[4-(furan-2-yl)phenyl]methyl}-3-(3-methyl-1H-1,2,4-triazol-5-yl)piperidine

• ChemBase ID: 313575
• Molecular Formular: C19H22N4O
• Molecular Mass: 322.40418
• Monoisotopic Mass: 322.17936134
• SMILES: n1c([nH]nc1C)C1CN(Cc2ccc(c3occc3)cc2)CCC1
• Canonical SMILES: Cc1n[nH]c(n1)C1CCCN(C1)Cc1ccc(cc1)c1ccco1
• InChI: InChI=1S/C19H22N4O/c1-14-20-19(22-21-14)17-4-2-10-23(13-17)12-15-6-8-16(9-7-15)18-5-3-11-24-18/h3,5-9,11,17H,2,4,10,12-13H2,1H3,(H,20,21,22)
• InChIKey: LCTAVEULDDHDSX-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-{[4-(furan-2-yl)phenyl]methyl}-3-(3-methyl-1H-1,2,4-triazol-5-yl)piperidine
• IUPAC Traditional name: 1-{[4-(furan-2-yl)phenyl]methyl}-3-(5-methyl-2H-1,2,4-triazol-3-yl)piperidine
• Synonyms: 1-[4-(2-furyl)benzyl]-3-(3-methyl-1H-1,2,4-triazol-5-yl)piperidine

CALCULATED PROPERTIES

JChem

• Acid pKa: 10.444009
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): 0.15984926
• LogD (pH = 7.4): 1.8510318
• Log P: 3.2003093
• Molar Refractivity: 95.6966 cm^3
• Polarizability: 37.205345 Å^3
• Polar Surface Area: 57.95 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 1
• Log P: 2.72
• LOG S: -2.87
• Polar Surface Area: 57.95 Å^2
• Rotatable Bonds: 4