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

• ChemBase ID: 471904
• Molecular Formular: C18H21N3O5
• Molecular Mass: 359.37644
• Monoisotopic Mass: 359.14812079
• SMILES: c1(C(=O)N2CCC(c3[nH]nc(c3)CC(=O)O)CC2)c(ccc(c1)OC)O
• Canonical SMILES: COc1ccc(c(c1)C(=O)N1CCC(CC1)c1[nH]nc(c1)CC(=O)O)O
• InChI: InChI=1S/C18H21N3O5/c1-26-13-2-3-16(22)14(10-13)18(25)21-6-4-11(5-7-21)15-8-12(19-20-15)9-17(23)24/h2-3,8,10-11,22H,4-7,9H2,1H3,(H,19,20)(H,23,24)
• InChIKey: NLQWVFSBXFCXSZ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

CALCULATED PROPERTIES

JChem

• Acid pKa: 4.059608
• H Acceptors: 6
• H Donor: 3
• LogD (pH = 5.5): 0.44452882
• LogD (pH = 7.4): -1.2511973
• Log P: 1.9010209
• Molar Refractivity: 94.737 cm^3
• Polarizability: 35.44991 Å^3
• Polar Surface Area: 115.75 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 6
• H Donor: 3
• Log P: 0.85
• LOG S: -1.97
• Polar Surface Area: 115.75 Å^2
• Rotatable Bonds: 5