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

• ChemBase ID: 323771
• Molecular Formular: C17H22N4O2
• Molecular Mass: 314.38218
• Monoisotopic Mass: 314.17427596
• SMILES: c1(n(cnn1)CC)CN1CC(c2ccc(C(=O)O)cc2)CCC1
• Canonical SMILES: CCn1cnnc1CN1CCCC(C1)c1ccc(cc1)C(=O)O
• InChI: InChI=1S/C17H22N4O2/c1-2-21-12-18-19-16(21)11-20-9-3-4-15(10-20)13-5-7-14(8-6-13)17(22)23/h5-8,12,15H,2-4,9-11H2,1H3,(H,22,23)
• InChIKey: ADJIKPMXHKRRBX-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

CALCULATED PROPERTIES

JChem

• Acid pKa: 3.9103856
• H Acceptors: 5
• H Donor: 1
• LogD (pH = 5.5): -1.1723565
• LogD (pH = 7.4): -1.3205045
• Log P: -1.1714966
• Molar Refractivity: 90.7088 cm^3
• Polarizability: 33.557632 Å^3
• Polar Surface Area: 71.25 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: 2.38
• LOG S: -3.52
• Polar Surface Area: 71.25 Å^2
• Rotatable Bonds: 5