6-{[3-(4H-1,2,4-triazol-3-yl)piperidin-1-yl]methyl}pyridine-2-carboxylic acid

• ChemBase ID: 334627
• Molecular Formular: C14H17N5O2
• Molecular Mass: 287.31708
• Monoisotopic Mass: 287.13822481
• SMILES: c1(nnc[nH]1)C1CN(Cc2nc(C(=O)O)ccc2)CCC1
• Canonical SMILES: OC(=O)c1cccc(n1)CN1CCCC(C1)c1nnc[nH]1
• InChI: InChI=1S/C14H17N5O2/c20-14(21)12-5-1-4-11(17-12)8-19-6-2-3-10(7-19)13-15-9-16-18-13/h1,4-5,9-10H,2-3,6-8H2,(H,20,21)(H,15,16,18)
• InChIKey: JSCOQFSGNQICRM-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 6-{[3-(4H-1,2,4-triazol-3-yl)piperidin-1-yl]methyl}pyridine-2-carboxylic acid
• IUPAC Traditional name: 6-{[3-(4H-1,2,4-triazol-3-yl)piperidin-1-yl]methyl}pyridine-2-carboxylic acid
• Synonyms: 6-{[3-(4H-1,2,4-triazol-3-yl)piperidin-1-yl]methyl}pyridine-2-carboxylic acid

CALCULATED PROPERTIES

JChem

• Acid pKa: 3.3571308
• H Acceptors: 6
• H Donor: 2
• LogD (pH = 5.5): -2.4158258
• LogD (pH = 7.4): -2.6165419
• Log P: -2.4191258
• Molar Refractivity: 78.0597 cm^3
• Polarizability: 29.099064 Å^3
• Polar Surface Area: 95.0 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 6
• H Donor: 2
• Log P: -0.92
• LOG S: -1.82
• Polar Surface Area: 95.0 Å^2
• Rotatable Bonds: 4