6-(3-{5-[(dimethylamino)methyl]-4-methyl-4H-1,2,4-triazol-3-yl}piperidin-1-yl)pyridine-3-carboxylic acid

• ChemBase ID: 440817
• Molecular Formular: C17H24N6O2
• Molecular Mass: 344.41146
• Monoisotopic Mass: 344.19607404
• SMILES: n1(c(nnc1CN(C)C)C1CN(c2ncc(C(=O)O)cc2)CCC1)C
• Canonical SMILES: CN(Cc1nnc(n1C)C1CCCN(C1)c1ccc(cn1)C(=O)O)C
• InChI: InChI=1S/C17H24N6O2/c1-21(2)11-15-19-20-16(22(15)3)13-5-4-8-23(10-13)14-7-6-12(9-18-14)17(24)25/h6-7,9,13H,4-5,8,10-11H2,1-3H3,(H,24,25)
• InChIKey: FURGRYXJHZEPRT-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 6-(3-{5-[(dimethylamino)methyl]-4-methyl-4H-1,2,4-triazol-3-yl}piperidin-1-yl)pyridine-3-carboxylic acid
• IUPAC Traditional name: 6-(3-{5-[(dimethylamino)methyl]-4-methyl-1,2,4-triazol-3-yl}piperidin-1-yl)pyridine-3-carboxylic acid
• Synonyms: 6-(3-{5-[(dimethylamino)methyl]-4-methyl-4H-1,2,4-triazol-3-yl}piperidin-1-yl)nicotinic acid

CALCULATED PROPERTIES

JChem

• Acid pKa: 2.0782025
• H Acceptors: 7
• H Donor: 1
• LogD (pH = 5.5): -1.9218307
• LogD (pH = 7.4): -1.8623354
• Log P: -1.5983056
• Molar Refractivity: 97.9197 cm^3
• Polarizability: 35.670734 Å^3
• Polar Surface Area: 87.38 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 6
• H Donor: 1
• Log P: 0.5
• LOG S: -2.14
• Polar Surface Area: 87.38 Å^2
• Rotatable Bonds: 5