2-{[3-(4-ethyl-5-oxo-4,5-dihydro-1H-1,2,4-triazol-3-yl)piperidin-1-yl]methyl}benzoic acid

• ChemBase ID: 820602
• Molecular Formular: C17H22N4O3
• Molecular Mass: 330.38158
• Monoisotopic Mass: 330.16919058
• SMILES: n1(c(n[nH]c1=O)C1CN(Cc2c(C(=O)O)cccc2)CCC1)CC
• Canonical SMILES: CCn1c(=O)[nH]nc1C1CCCN(C1)Cc1ccccc1C(=O)O
• InChI: InChI=1S/C17H22N4O3/c1-2-21-15(18-19-17(21)24)13-7-5-9-20(11-13)10-12-6-3-4-8-14(12)16(22)23/h3-4,6,8,13H,2,5,7,9-11H2,1H3,(H,19,24)(H,22,23)
• InChIKey: SCOULOLUDMIEQV-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-{[3-(4-ethyl-5-oxo-4,5-dihydro-1H-1,2,4-triazol-3-yl)piperidin-1-yl]methyl}benzoic acid
• IUPAC Traditional name: 2-{[3-(4-ethyl-5-oxo-1H-1,2,4-triazol-3-yl)piperidin-1-yl]methyl}benzoic acid
• Synonyms: 2-{[3-(4-ethyl-5-oxo-4,5-dihydro-1H-1,2,4-triazol-3-yl)piperidin-1-yl]methyl}benzoic acid

CALCULATED PROPERTIES

JChem

• Acid pKa: 3.2375891
• H Acceptors: 5
• H Donor: 2
• LogD (pH = 5.5): -0.681333
• LogD (pH = 7.4): -0.72001624
• Log P: -0.6811791
• Molar Refractivity: 90.252 cm^3
• Polarizability: 34.235268 Å^3
• Polar Surface Area: 85.24 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 5
• H Donor: 2
• Log P: 0.55
• LOG S: -2.08
• Polar Surface Area: 91.22 Å^2
• Rotatable Bonds: 5