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

• ChemBase ID: 481808
• Molecular Formular: C16H22N4O2
• Molecular Mass: 302.37148
• Monoisotopic Mass: 302.17427596
• SMILES: n1(c(nnc1)CN1CCCCC1)c1cc(ccc1OC)OC
• Canonical SMILES: COc1ccc(cc1n1cnnc1CN1CCCCC1)OC
• InChI: InChI=1S/C16H22N4O2/c1-21-13-6-7-15(22-2)14(10-13)20-12-17-18-16(20)11-19-8-4-3-5-9-19/h6-7,10,12H,3-5,8-9,11H2,1-2H3
• InChIKey: BNKAHGDVONNDNS-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

CALCULATED PROPERTIES

JChem

• Lipinski's Rule of Five: true
• H Acceptors: 5
• H Donor: 0
• LogD (pH = 5.5): 0.056155328
• LogD (pH = 7.4): 1.2382187
• Log P: 1.3255454
• Molar Refractivity: 97.1607 cm^3
• Polarizability: 33.41651 Å^3
• Polar Surface Area: 52.41 Å^2
• Rotatable Bonds: 5

供应商提供(Chembridge)

• H Acceptors: 5
• H Donor: 0
• Log P: 2.71
• LOG S: -2.71
• Polar Surface Area: 52.41 Å^2
• Rotatable Bonds: 5