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

• ChemBase ID: 860573
• Molecular Formular: C16H20N4O5S
• Molecular Mass: 380.4188
• Monoisotopic Mass: 380.11544076
• SMILES: S(=O)(=O)(N1CC(Cn2nnc(c2)C(=O)O)CCC1)c1ccc(cc1)OC
• Canonical SMILES: COc1ccc(cc1)S(=O)(=O)N1CCCC(C1)Cn1nnc(c1)C(=O)O
• InChI: InChI=1S/C16H20N4O5S/c1-25-13-4-6-14(7-5-13)26(23,24)20-8-2-3-12(10-20)9-19-11-15(16(21)22)17-18-19/h4-7,11-12H,2-3,8-10H2,1H3,(H,21,22)
• InChIKey: UHAIYPFALOLPPB-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

CALCULATED PROPERTIES

JChem

• Acid pKa: 3.0245562
• H Acceptors: 7
• H Donor: 1
• LogD (pH = 5.5): -1.1689258
• LogD (pH = 7.4): -2.2002153
• Log P: 1.2714149
• Molar Refractivity: 104.8573 cm^3
• Polarizability: 36.45183 Å^3
• Polar Surface Area: 114.62 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 7
• H Donor: 1
• Log P: 2.0
• LOG S: -3.68
• Polar Surface Area: 114.62 Å^2
• Rotatable Bonds: 5