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

• ChemBase ID: 863826
• Molecular Formular: C17H18ClN3O4
• Molecular Mass: 363.79552
• Monoisotopic Mass: 363.09858375
• SMILES: c1(C(=O)N2CCC(c3[nH]nc(c3)CC(=O)O)CC2)c(ccc(c1)Cl)O
• Canonical SMILES: OC(=O)Cc1n[nH]c(c1)C1CCN(CC1)C(=O)c1cc(Cl)ccc1O
• InChI: InChI=1S/C17H18ClN3O4/c18-11-1-2-15(22)13(7-11)17(25)21-5-3-10(4-6-21)14-8-12(19-20-14)9-16(23)24/h1-2,7-8,10,22H,3-6,9H2,(H,19,20)(H,23,24)
• InChIKey: NNAABKSVFBACCW-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

CALCULATED PROPERTIES

JChem

• Acid pKa: 4.059509
• H Acceptors: 5
• H Donor: 3
• LogD (pH = 5.5): 1.2035234
• LogD (pH = 7.4): -0.65635455
• Log P: 2.662737
• Molar Refractivity: 93.0786 cm^3
• Polarizability: 34.826817 Å^3
• Polar Surface Area: 106.52 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 5
• H Donor: 3
• Log P: 1.51
• LOG S: -2.56
• Polar Surface Area: 106.52 Å^2
• Rotatable Bonds: 4