2-{[3-(1H-pyrazol-5-yl)piperidin-1-yl]methyl}benzoic acid

• ChemBase ID: 856904
• Molecular Formular: C16H19N3O2
• Molecular Mass: 285.34096
• Monoisotopic Mass: 285.14772686
• SMILES: c1([nH]ncc1)C1CN(Cc2c(C(=O)O)cccc2)CCC1
• Canonical SMILES: OC(=O)c1ccccc1CN1CCCC(C1)c1[nH]ncc1
• InChI: InChI=1S/C16H19N3O2/c20-16(21)14-6-2-1-4-12(14)10-19-9-3-5-13(11-19)15-7-8-17-18-15/h1-2,4,6-8,13H,3,5,9-11H2,(H,17,18)(H,20,21)
• InChIKey: VPGHQZQPPYYLJN-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-{[3-(1H-pyrazol-5-yl)piperidin-1-yl]methyl}benzoic acid
• IUPAC Traditional name: 2-{[3-(2H-pyrazol-3-yl)piperidin-1-yl]methyl}benzoic acid
• Synonyms: 2-{[3-(1H-pyrazol-5-yl)piperidin-1-yl]methyl}benzoic acid

CALCULATED PROPERTIES

JChem

• Acid pKa: 3.2232032
• H Acceptors: 4
• H Donor: 2
• LogD (pH = 5.5): -0.7010748
• LogD (pH = 7.4): -0.7025311
• Log P: -0.6998524
• Molar Refractivity: 82.1856 cm^3
• Polarizability: 30.818512 Å^3
• Polar Surface Area: 69.22 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 2
• Log P: 2.03
• LOG S: -3.02
• Polar Surface Area: 69.22 Å^2
• Rotatable Bonds: 4