2-(5-{1-[2-hydroxy-6-(trifluoromethyl)pyridine-3-carbonyl]piperidin-4-yl}-1H-pyrazol-3-yl)acetic acid

• ChemBase ID: 520413
• Molecular Formular: C17H17F3N4O4
• Molecular Mass: 398.3364896
• Monoisotopic Mass: 398.1201897
• SMILES: c1(C(=O)N2CCC(c3[nH]nc(c3)CC(=O)O)CC2)c(nc(C(F)(F)F)cc1)O
• Canonical SMILES: OC(=O)Cc1n[nH]c(c1)C1CCN(CC1)C(=O)c1ccc(nc1O)C(F)(F)F
• InChI: InChI=1S/C17H17F3N4O4/c18-17(19,20)13-2-1-11(15(27)21-13)16(28)24-5-3-9(4-6-24)12-7-10(22-23-12)8-14(25)26/h1-2,7,9H,3-6,8H2,(H,21,27)(H,22,23)(H,25,26)
• InChIKey: LWAQCSDSSIKJPN-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-(5-{1-[2-hydroxy-6-(trifluoromethyl)pyridine-3-carbonyl]piperidin-4-yl}-1H-pyrazol-3-yl)acetic acid
• IUPAC Traditional name: (5-{1-[2-hydroxy-6-(trifluoromethyl)pyridine-3-carbonyl]piperidin-4-yl}-1H-pyrazol-3-yl)acetic acid
• Synonyms: [5-(1-{[2-hydroxy-6-(trifluoromethyl)pyridin-3-yl]carbonyl}piperidin-4-yl)-1H-pyrazol-3-yl]acetic acid

CALCULATED PROPERTIES

JChem

• Acid pKa: 4.0596185
• H Acceptors: 6
• H Donor: 3
• LogD (pH = 5.5): 1.2429907
• LogD (pH = 7.4): -0.42946908
• Log P: 2.699176
• Molar Refractivity: 92.0321 cm^3
• Polarizability: 33.387115 Å^3
• Polar Surface Area: 119.41 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: 0.83
• LOG S: -2.81
• Polar Surface Area: 119.41 Å^2
• Rotatable Bonds: 4