4-(1-{[1,2,4]triazolo[1,5-a]pyrimidin-2-ylmethyl}piperidin-3-yl)benzoic acid

• ChemBase ID: 756988
• Molecular Formular: C18H19N5O2
• Molecular Mass: 337.37576
• Monoisotopic Mass: 337.15387487
• SMILES: n1c2n(nc1CN1CC(c3ccc(C(=O)O)cc3)CCC1)cccn2
• Canonical SMILES: OC(=O)c1ccc(cc1)C1CCCN(C1)Cc1nn2c(n1)nccc2
• InChI: InChI=1S/C18H19N5O2/c24-17(25)14-6-4-13(5-7-14)15-3-1-9-22(11-15)12-16-20-18-19-8-2-10-23(18)21-16/h2,4-8,10,15H,1,3,9,11-12H2,(H,24,25)
• InChIKey: AGVQMTQOFKFMCJ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 4-(1-{[1,2,4]triazolo[1,5-a]pyrimidin-2-ylmethyl}piperidin-3-yl)benzoic acid
• IUPAC Traditional name: 4-(1-{[1,2,4]triazolo[1,5-a]pyrimidin-2-ylmethyl}piperidin-3-yl)benzoic acid
• Synonyms: 4-[1-([1,2,4]triazolo[1,5-a]pyrimidin-2-ylmethyl)piperidin-3-yl]benzoic acid

CALCULATED PROPERTIES

JChem

• Acid pKa: 3.9259326
• H Acceptors: 6
• H Donor: 1
• LogD (pH = 5.5): 0.11953909
• LogD (pH = 7.4): -0.31789437
• Log P: 0.10635854
• Molar Refractivity: 105.6231 cm^3
• Polarizability: 35.2164 Å^3
• Polar Surface Area: 83.62 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: 2.03
• LOG S: -3.39
• Polar Surface Area: 83.62 Å^2
• Rotatable Bonds: 4