1-[(1-{furo[3,2-c]pyridin-4-yl}piperidin-3-yl)methyl]-1H-1,2,3-triazole-4-carboxylic acid

• ChemBase ID: 498140
• Molecular Formular: C16H17N5O3
• Molecular Mass: 327.33788
• Monoisotopic Mass: 327.13313943
• SMILES: c1(nnn(c1)CC1CN(c2c3c(occ3)ccn2)CCC1)C(=O)O
• Canonical SMILES: OC(=O)c1nnn(c1)CC1CCCN(C1)c1nccc2c1cco2
• InChI: InChI=1S/C16H17N5O3/c22-16(23)13-10-21(19-18-13)9-11-2-1-6-20(8-11)15-12-4-7-24-14(12)3-5-17-15/h3-5,7,10-11H,1-2,6,8-9H2,(H,22,23)
• InChIKey: OIRCTOYYYHMFMO-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-[(1-{furo[3,2-c]pyridin-4-yl}piperidin-3-yl)methyl]-1H-1,2,3-triazole-4-carboxylic acid
• IUPAC Traditional name: 1-[(1-{furo[3,2-c]pyridin-4-yl}piperidin-3-yl)methyl]-1,2,3-triazole-4-carboxylic acid
• Synonyms: 1-[(1-furo[3,2-c]pyridin-4-ylpiperidin-3-yl)methyl]-1H-1,2,3-triazole-4-carboxylic acid

CALCULATED PROPERTIES

JChem

• Acid pKa: 3.022584
• H Acceptors: 6
• H Donor: 1
• LogD (pH = 5.5): 0.04102794
• LogD (pH = 7.4): -1.2608454
• Log P: 0.38515857
• Molar Refractivity: 97.8691 cm^3
• Polarizability: 33.096725 Å^3
• Polar Surface Area: 97.28 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 6
• H Donor: 1
• Log P: 1.2
• LOG S: -2.61
• Polar Surface Area: 97.28 Å^2
• Rotatable Bonds: 4