1-(4-chloro-1H-pyrazole-3-carbonyl)-4-(4-fluoro-2-methylphenoxy)piperidine-4-carboxylic acid

• ChemBase ID: 597201
• Molecular Formular: C17H17ClFN3O4
• Molecular Mass: 381.7859832
• Monoisotopic Mass: 381.08916194
• SMILES: c1(C(=O)N2CCC(Oc3c(cc(cc3)F)C)(C(=O)O)CC2)c(c[nH]n1)Cl
• Canonical SMILES: Fc1ccc(c(c1)C)OC1(CCN(CC1)C(=O)c1n[nH]cc1Cl)C(=O)O
• InChI: InChI=1S/C17H17ClFN3O4/c1-10-8-11(19)2-3-13(10)26-17(16(24)25)4-6-22(7-5-17)15(23)14-12(18)9-20-21-14/h2-3,8-9H,4-7H2,1H3,(H,20,21)(H,24,25)
• InChIKey: OEDDVROHNONTAC-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-(4-chloro-1H-pyrazole-3-carbonyl)-4-(4-fluoro-2-methylphenoxy)piperidine-4-carboxylic acid
• IUPAC Traditional name: 1-(4-chloro-1H-pyrazole-3-carbonyl)-4-(4-fluoro-2-methylphenoxy)piperidine-4-carboxylic acid
• Synonyms: 1-[(4-chloro-1H-pyrazol-3-yl)carbonyl]-4-(4-fluoro-2-methylphenoxy)piperidine-4-carboxylic acid

CALCULATED PROPERTIES

JChem

• Acid pKa: 3.358254
• H Acceptors: 5
• H Donor: 2
• LogD (pH = 5.5): 0.45226955
• LogD (pH = 7.4): -0.83415014
• Log P: 2.5797822
• Molar Refractivity: 92.4162 cm^3
• Polarizability: 34.661827 Å^3
• Polar Surface Area: 95.52 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: 2.03
• LOG S: -3.72
• Polar Surface Area: 95.52 Å^2
• Rotatable Bonds: 4