2-{5-[1-(4-tert-butylbenzoyl)piperidin-4-yl]-1H-pyrazol-3-yl}acetic acid

• ChemBase ID: 334071
• Molecular Formular: C21H27N3O3
• Molecular Mass: 369.45738
• Monoisotopic Mass: 369.20524174
• SMILES: [nH]1c(cc(n1)CC(=O)O)C1CCN(C(=O)c2ccc(C(C)(C)C)cc2)CC1
• Canonical SMILES: OC(=O)Cc1n[nH]c(c1)C1CCN(CC1)C(=O)c1ccc(cc1)C(C)(C)C
• InChI: InChI=1S/C21H27N3O3/c1-21(2,3)16-6-4-15(5-7-16)20(27)24-10-8-14(9-11-24)18-12-17(22-23-18)13-19(25)26/h4-7,12,14H,8-11,13H2,1-3H3,(H,22,23)(H,25,26)
• InChIKey: SOGASQVXQZZGID-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

CALCULATED PROPERTIES

JChem

• Acid pKa: 4.0596237
• H Acceptors: 4
• H Donor: 2
• LogD (pH = 5.5): 1.8011589
• LogD (pH = 7.4): 0.13109714
• Log P: 3.2573137
• Molar Refractivity: 104.9588 cm^3
• Polarizability: 39.52821 Å^3
• Polar Surface Area: 86.29 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 2
• Log P: 2.05
• LOG S: -3.64
• Polar Surface Area: 86.29 Å^2
• Rotatable Bonds: 5