1-[(2-ethylpyrimidin-4-yl)methyl]-4-(3-fluorophenoxy)piperidine-4-carboxylic acid

• ChemBase ID: 535758
• Molecular Formular: C19H22FN3O3
• Molecular Mass: 359.3946832
• Monoisotopic Mass: 359.1645198
• SMILES: C1(C(=O)O)(Oc2cc(F)ccc2)CCN(Cc2nc(ncc2)CC)CC1
• Canonical SMILES: CCc1nccc(n1)CN1CCC(CC1)(Oc1cccc(c1)F)C(=O)O
• InChI: InChI=1S/C19H22FN3O3/c1-2-17-21-9-6-15(22-17)13-23-10-7-19(8-11-23,18(24)25)26-16-5-3-4-14(20)12-16/h3-6,9,12H,2,7-8,10-11,13H2,1H3,(H,24,25)
• InChIKey: LLECHEGBSPIKPR-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-[(2-ethylpyrimidin-4-yl)methyl]-4-(3-fluorophenoxy)piperidine-4-carboxylic acid
• IUPAC Traditional name: 1-[(2-ethylpyrimidin-4-yl)methyl]-4-(3-fluorophenoxy)piperidine-4-carboxylic acid
• Synonyms: 1-[(2-ethylpyrimidin-4-yl)methyl]-4-(3-fluorophenoxy)piperidine-4-carboxylic acid

CALCULATED PROPERTIES

JChem

• Acid pKa: 2.8146245
• H Acceptors: 6
• H Donor: 1
• LogD (pH = 5.5): -0.27318746
• LogD (pH = 7.4): -0.63813376
• Log P: -0.2670488
• Molar Refractivity: 94.3191 cm^3
• Polarizability: 36.31778 Å^3
• Polar Surface Area: 75.55 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 6
• H Donor: 1
• Log P: 1.77
• LOG S: -5.4
• Polar Surface Area: 75.55 Å^2
• Rotatable Bonds: 6