2-{[4-(2-methoxy-5-methylphenyl)-5-(piperidin-4-yl)-4H-1,2,4-triazol-3-yl]sulfanyl}acetic acid

• ChemBase ID: 730172
• Molecular Formular: C17H22N4O3S
• Molecular Mass: 362.44658
• Monoisotopic Mass: 362.14126158
• SMILES: n1(c(nnc1SCC(=O)O)C1CCNCC1)c1c(ccc(c1)C)OC
• Canonical SMILES: COc1ccc(cc1n1c(SCC(=O)O)nnc1C1CCNCC1)C
• InChI: InChI=1S/C17H22N4O3S/c1-11-3-4-14(24-2)13(9-11)21-16(12-5-7-18-8-6-12)19-20-17(21)25-10-15(22)23/h3-4,9,12,18H,5-8,10H2,1-2H3,(H,22,23)
• InChIKey: QBHBURROSSYSMI-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-{[4-(2-methoxy-5-methylphenyl)-5-(piperidin-4-yl)-4H-1,2,4-triazol-3-yl]sulfanyl}acetic acid
• IUPAC Traditional name: {[4-(2-methoxy-5-methylphenyl)-5-(piperidin-4-yl)-1,2,4-triazol-3-yl]sulfanyl}acetic acid
• Synonyms: {[4-(2-methoxy-5-methylphenyl)-5-piperidin-4-yl-4H-1,2,4-triazol-3-yl]thio}acetic acid

CALCULATED PROPERTIES

供应商提供(Chembridge)

• H Acceptors: 6
• H Donor: 2
• Log P: -1.13
• LOG S: -2.95
• Polar Surface Area: 89.27 Å^2
• Rotatable Bonds: 6

JChem

• H Donor: 2
• LogD (pH = 5.5): -0.6393115
• LogD (pH = 7.4): -0.6351243
• Log P: -0.63456404
• Molar Refractivity: 109.0637 cm^3
• Polarizability: 38.028133 Å^3
• Polar Surface Area: 89.27 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true
• Acid pKa: 3.6730797
• H Acceptors: 6