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

• ChemBase ID: 865723
• Molecular Formular: C18H23N7O
• Molecular Mass: 353.42152
• Monoisotopic Mass: 353.19640839
• SMILES: c1(nnc[nH]1)C1CCN(Cc2cc(Cn3ncnc3)c(cc2)OC)CC1
• Canonical SMILES: COc1ccc(cc1Cn1cncn1)CN1CCC(CC1)c1nnc[nH]1
• InChI: InChI=1S/C18H23N7O/c1-26-17-3-2-14(8-16(17)10-25-13-19-11-22-25)9-24-6-4-15(5-7-24)18-20-12-21-23-18/h2-3,8,11-13,15H,4-7,9-10H2,1H3,(H,20,21,23)
• InChIKey: BBVDZWKFTAVBGE-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

CALCULATED PROPERTIES

JChem

• Acid pKa: 10.9248905
• H Acceptors: 6
• H Donor: 1
• LogD (pH = 5.5): -2.2832332
• LogD (pH = 7.4): -0.5378238
• Log P: 0.5366301
• Molar Refractivity: 113.1619 cm^3
• Polarizability: 37.432423 Å^3
• Polar Surface Area: 84.75 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 6
• H Donor: 1
• Log P: 0.11
• LOG S: -2.17
• Polar Surface Area: 84.75 Å^2
• Rotatable Bonds: 6