1-[(1-ethyl-1H-pyrazol-4-yl)methyl]-4-(2-fluoro-5-methylphenoxy)piperidine-4-carboxylic acid

• ChemBase ID: 388711
• Molecular Formular: C19H24FN3O3
• Molecular Mass: 361.4105632
• Monoisotopic Mass: 361.18016986
• SMILES: C1(Oc2c(ccc(c2)C)F)(C(=O)O)CCN(Cc2cn(nc2)CC)CC1
• Canonical SMILES: CCn1ncc(c1)CN1CCC(CC1)(Oc1cc(C)ccc1F)C(=O)O
• InChI: InChI=1S/C19H24FN3O3/c1-3-23-13-15(11-21-23)12-22-8-6-19(7-9-22,18(24)25)26-17-10-14(2)4-5-16(17)20/h4-5,10-11,13H,3,6-9,12H2,1-2H3,(H,24,25)
• InChIKey: FTACMTKGKPLEBQ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-[(1-ethyl-1H-pyrazol-4-yl)methyl]-4-(2-fluoro-5-methylphenoxy)piperidine-4-carboxylic acid
• IUPAC Traditional name: 1-[(1-ethylpyrazol-4-yl)methyl]-4-(2-fluoro-5-methylphenoxy)piperidine-4-carboxylic acid
• Synonyms: 1-[(1-ethyl-1H-pyrazol-4-yl)methyl]-4-(2-fluoro-5-methylphenoxy)piperidine-4-carboxylic acid

CALCULATED PROPERTIES

JChem

• Acid pKa: 3.062912
• H Acceptors: 5
• H Donor: 1
• LogD (pH = 5.5): -0.013732806
• LogD (pH = 7.4): -0.12717466
• Log P: -0.015359295
• Molar Refractivity: 107.6189 cm^3
• Polarizability: 36.676914 Å^3
• Polar Surface Area: 67.59 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 5
• H Donor: 1
• Log P: 2.35
• LOG S: -5.91
• Polar Surface Area: 67.59 Å^2
• Rotatable Bonds: 6