3-{1-[(dimethyl-1H-1,2,4-triazol-5-yl)methyl]piperidin-3-yl}benzoic acid

• ChemBase ID: 676826
• Molecular Formular: C17H22N4O2
• Molecular Mass: 314.38218
• Monoisotopic Mass: 314.17427596
• SMILES: c1(nc(nn1C)C)CN1CC(c2cc(C(=O)O)ccc2)CCC1
• Canonical SMILES: Cc1nn(c(n1)CN1CCCC(C1)c1cccc(c1)C(=O)O)C
• InChI: InChI=1S/C17H22N4O2/c1-12-18-16(20(2)19-12)11-21-8-4-7-15(10-21)13-5-3-6-14(9-13)17(22)23/h3,5-6,9,15H,4,7-8,10-11H2,1-2H3,(H,22,23)
• InChIKey: JMITZRXGXQMDLK-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-{1-[(dimethyl-1H-1,2,4-triazol-5-yl)methyl]piperidin-3-yl}benzoic acid
• IUPAC Traditional name: 3-{1-[(dimethyl-1,2,4-triazol-3-yl)methyl]piperidin-3-yl}benzoic acid
• Synonyms: 3-{1-[(1,3-dimethyl-1H-1,2,4-triazol-5-yl)methyl]piperidin-3-yl}benzoic acid

CALCULATED PROPERTIES

JChem

• Acid pKa: 3.7705607
• H Acceptors: 5
• H Donor: 1
• LogD (pH = 5.5): -0.6458042
• LogD (pH = 7.4): -0.82080984
• Log P: -0.6480745
• Molar Refractivity: 100.5944 cm^3
• Polarizability: 33.470787 Å^3
• Polar Surface Area: 71.25 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 5
• H Donor: 1
• Log P: 2.1
• LOG S: -3.29
• Polar Surface Area: 71.25 Å^2
• Rotatable Bonds: 4