2-[4-(4-phenyl-1H-pyrazol-5-yl)piperidin-1-yl]acetic acid

• ChemBase ID: 720843
• Molecular Formular: C16H19N3O2
• Molecular Mass: 285.34096
• Monoisotopic Mass: 285.14772686
• SMILES: c1(c([nH]nc1)C1CCN(CC(=O)O)CC1)c1ccccc1
• Canonical SMILES: OC(=O)CN1CCC(CC1)c1[nH]ncc1c1ccccc1
• InChI: InChI=1S/C16H19N3O2/c20-15(21)11-19-8-6-13(7-9-19)16-14(10-17-18-16)12-4-2-1-3-5-12/h1-5,10,13H,6-9,11H2,(H,17,18)(H,20,21)
• InChIKey: LWWWRRAFOPSTEQ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-[4-(4-phenyl-1H-pyrazol-5-yl)piperidin-1-yl]acetic acid
• IUPAC Traditional name: [4-(4-phenyl-2H-pyrazol-3-yl)piperidin-1-yl]acetic acid
• Synonyms: [4-(4-phenyl-1H-pyrazol-5-yl)piperidin-1-yl]acetic acid

CALCULATED PROPERTIES

JChem

• Acid pKa: 1.2120557
• H Acceptors: 4
• H Donor: 2
• LogD (pH = 5.5): -0.9976386
• LogD (pH = 7.4): -0.9990759
• Log P: -0.99754065
• Molar Refractivity: 81.6364 cm^3
• Polarizability: 32.205112 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: 2.1
• LOG S: -5.14
• Polar Surface Area: 69.22 Å^2
• Rotatable Bonds: 4