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

• ChemBase ID: 467002
• Molecular Formular: C16H17N5O2S
• Molecular Mass: 343.40348
• Monoisotopic Mass: 343.11029581
• SMILES: c1(nc2c(s1)cccc2)N1CC(Cn2nnc(c2)C(=O)O)CCC1
• Canonical SMILES: OC(=O)c1nnn(c1)CC1CCCN(C1)c1nc2c(s1)cccc2
• InChI: InChI=1S/C16H17N5O2S/c22-15(23)13-10-21(19-18-13)9-11-4-3-7-20(8-11)16-17-12-5-1-2-6-14(12)24-16/h1-2,5-6,10-11H,3-4,7-9H2,(H,22,23)
• InChIKey: OCDIHYSRHFPMAZ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

CALCULATED PROPERTIES

JChem

• Acid pKa: 3.149328
• H Acceptors: 6
• H Donor: 1
• LogD (pH = 5.5): 0.87031215
• LogD (pH = 7.4): -0.1630189
• Log P: 2.8969045
• Molar Refractivity: 101.4154 cm^3
• Polarizability: 34.887764 Å^3
• Polar Surface Area: 84.14 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: 1.75
• LOG S: -3.2
• Polar Surface Area: 84.14 Å^2
• Rotatable Bonds: 4