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

• ChemBase ID: 608884
• Molecular Formular: C15H23N3O4
• Molecular Mass: 309.36082
• Monoisotopic Mass: 309.16885623
• SMILES: [nH]1c(cc(n1)CC(=O)O)C1CCN(C(=O)C(OC)(C)C)CC1
• Canonical SMILES: COC(C(=O)N1CCC(CC1)c1[nH]nc(c1)CC(=O)O)(C)C
• InChI: InChI=1S/C15H23N3O4/c1-15(2,22-3)14(21)18-6-4-10(5-7-18)12-8-11(16-17-12)9-13(19)20/h8,10H,4-7,9H2,1-3H3,(H,16,17)(H,19,20)
• InChIKey: AGPZZLTXKUKKLO-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

CALCULATED PROPERTIES

JChem

• Acid pKa: 4.059619
• H Acceptors: 5
• H Donor: 2
• LogD (pH = 5.5): -0.770663
• LogD (pH = 7.4): -2.440725
• Log P: 0.68549156
• Molar Refractivity: 81.283 cm^3
• Polarizability: 30.99561 Å^3
• Polar Surface Area: 95.52 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 5
• H Donor: 2
• Log P: 0.2
• LOG S: -2.94
• Polar Surface Area: 95.52 Å^2
• Rotatable Bonds: 5