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

• ChemBase ID: 866086
• Molecular Formular: C16H20N4O2
• Molecular Mass: 300.3556
• Monoisotopic Mass: 300.1586259
• SMILES: c1(n(cnn1)C)CN1CC(c2ccc(C(=O)O)cc2)CCC1
• Canonical SMILES: OC(=O)c1ccc(cc1)C1CCCN(C1)Cc1nncn1C
• InChI: InChI=1S/C16H20N4O2/c1-19-11-17-18-15(19)10-20-8-2-3-14(9-20)12-4-6-13(7-5-12)16(21)22/h4-7,11,14H,2-3,8-10H2,1H3,(H,21,22)
• InChIKey: HVSOKCCJEWJDEF-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

CALCULATED PROPERTIES

JChem

• Acid pKa: 3.9022536
• H Acceptors: 5
• H Donor: 1
• LogD (pH = 5.5): -1.5247115
• LogD (pH = 7.4): -1.6812414
• Log P: -1.5243266
• Molar Refractivity: 85.9602 cm^3
• Polarizability: 31.72025 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: 1.85
• LOG S: -2.97
• Polar Surface Area: 71.25 Å^2
• Rotatable Bonds: 4