3-(3-benzyl-1H-1,2,4-triazol-5-yl)-1-(furan-2-ylmethyl)piperidine

• ChemBase ID: 409193
• Molecular Formular: C19H22N4O
• Molecular Mass: 322.40418
• Monoisotopic Mass: 322.17936134
• SMILES: n1c([nH]nc1Cc1ccccc1)C1CN(Cc2occc2)CCC1
• Canonical SMILES: c1ccc(cc1)Cc1n[nH]c(n1)C1CCCN(C1)Cc1ccco1
• InChI: InChI=1S/C19H22N4O/c1-2-6-15(7-3-1)12-18-20-19(22-21-18)16-8-4-10-23(13-16)14-17-9-5-11-24-17/h1-3,5-7,9,11,16H,4,8,10,12-14H2,(H,20,21,22)
• InChIKey: FSLLFJMKQRXOKI-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-(3-benzyl-1H-1,2,4-triazol-5-yl)-1-(furan-2-ylmethyl)piperidine
• IUPAC Traditional name: 3-(5-benzyl-2H-1,2,4-triazol-3-yl)-1-(furan-2-ylmethyl)piperidine
• Synonyms: 3-(3-benzyl-1H-1,2,4-triazol-5-yl)-1-(2-furylmethyl)piperidine

CALCULATED PROPERTIES

JChem

• Acid pKa: 9.511495
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): 0.75343144
• LogD (pH = 7.4): 2.5411975
• Log P: 3.3130426
• Molar Refractivity: 95.2823 cm^3
• Polarizability: 35.82963 Å^3
• Polar Surface Area: 57.95 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: 3.09
• LOG S: -3.18
• Polar Surface Area: 57.95 Å^2
• Rotatable Bonds: 5