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

• ChemBase ID: 724276
• Molecular Formular: C17H18N4O3
• Molecular Mass: 326.34982
• Monoisotopic Mass: 326.13789046
• SMILES: c1(noc2c1cccc2)N1CCC(c2[nH]nc(c2)CC(=O)O)CC1
• Canonical SMILES: OC(=O)Cc1n[nH]c(c1)C1CCN(CC1)c1noc2c1cccc2
• InChI: InChI=1S/C17H18N4O3/c22-16(23)10-12-9-14(19-18-12)11-5-7-21(8-6-11)17-13-3-1-2-4-15(13)24-20-17/h1-4,9,11H,5-8,10H2,(H,18,19)(H,22,23)
• InChIKey: KFSIXRAYPLJUHT-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

CALCULATED PROPERTIES

JChem

• Acid pKa: 3.8474133
• H Acceptors: 5
• H Donor: 2
• LogD (pH = 5.5): 0.827903
• LogD (pH = 7.4): -0.7475276
• Log P: 2.3880186
• Molar Refractivity: 89.9329 cm^3
• Polarizability: 33.97208 Å^3
• Polar Surface Area: 95.25 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 5
• H Donor: 2
• Log P: 1.25
• LOG S: -2.25
• Polar Surface Area: 95.25 Å^2
• Rotatable Bonds: 4