4-[(3-{[5-(trifluoromethyl)pyridin-2-yl]oxy}phenyl)methyl]piperidine-1-carboxylic acid

• ChemBase ID: 6016
• Molecular Formular: C19H19F3N2O3
• Molecular Mass: 380.3609696
• Monoisotopic Mass: 380.13477714
• SMILES: O=C(N1CCC(CC1)Cc1cccc(c1)Oc1ccc(cn1)C(F)(F)F)O
• Canonical SMILES: OC(=O)N1CCC(CC1)Cc1cccc(c1)Oc1ccc(cn1)C(F)(F)F
• InChI: InChI=1S/C19H19F3N2O3/c20-19(21,22)15-4-5-17(23-12-15)27-16-3-1-2-14(11-16)10-13-6-8-24(9-7-13)18(25)26/h1-5,11-13H,6-10H2,(H,25,26)
• InChIKey: KUEKMTNOUPAOBS-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 4-[(3-{[5-(trifluoromethyl)pyridin-2-yl]oxy}phenyl)methyl]piperidine-1-carboxylic acid
• IUPAC Traditional name: 4-[(3-{[5-(trifluoromethyl)pyridin-2-yl]oxy}phenyl)methyl]piperidine-1-carboxylic acid
• Synonyms: 4-(3-{[5-(trifluoromethyl)pyridin-2-yl]oxy}benzyl)piperidine-1-carboxylic acid

Database IDs

• PubChem SID: 160969441; 99444871
• PubChem CID: 25243828

CALCULATED PROPERTIES

JChem

• Acid pKa: 3.8858669
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): 2.7414627
• LogD (pH = 7.4): 1.1401204
• Log P: 4.3611393
• Molar Refractivity: 92.8715 cm^3
• Polarizability: 34.634396 Å^3
• Polar Surface Area: 62.66 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

ALOGPS 2.1

• Log P: 4.07
• LOG S: -4.46
• Solubility (Water): 1.32e-02 g/l

DETAILS

DrugBank - DB08400

Drug information: experimental