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

• ChemBase ID: 409229
• Molecular Formular: C16H21FN4O2
• Molecular Mass: 320.3619432
• Monoisotopic Mass: 320.16485415
• SMILES: c1(nnc[nH]1)C1CN(Cc2c(cc(c(c2)OC)OC)F)CCC1
• Canonical SMILES: COc1cc(CN2CCCC(C2)c2nnc[nH]2)c(cc1OC)F
• InChI: InChI=1S/C16H21FN4O2/c1-22-14-6-12(13(17)7-15(14)23-2)9-21-5-3-4-11(8-21)16-18-10-19-20-16/h6-7,10-11H,3-5,8-9H2,1-2H3,(H,18,19,20)
• InChIKey: GNDHUEUWGUMQRZ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

CALCULATED PROPERTIES

JChem

• Acid pKa: 10.691772
• H Acceptors: 5
• H Donor: 1
• LogD (pH = 5.5): -0.8430743
• LogD (pH = 7.4): 0.8058786
• Log P: 1.2117547
• Molar Refractivity: 86.9974 cm^3
• Polarizability: 32.36375 Å^3
• Polar Surface Area: 63.27 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 5
• H Donor: 1
• Log P: 1.31
• LOG S: -1.65
• Polar Surface Area: 63.27 Å^2
• Rotatable Bonds: 5