4-(hydroxymethyl)-1-[3-(trifluoromethyl)pyridin-2-yl]piperidin-4-ol

• ChemBase ID: 545175
• Molecular Formular: C12H15F3N2O2
• Molecular Mass: 276.2549096
• Monoisotopic Mass: 276.10856239
• SMILES: c1(c(N2CCC(CC2)(O)CO)nccc1)C(F)(F)F
• Canonical SMILES: OCC1(O)CCN(CC1)c1ncccc1C(F)(F)F
• InChI: InChI=1S/C12H15F3N2O2/c13-12(14,15)9-2-1-5-16-10(9)17-6-3-11(19,8-18)4-7-17/h1-2,5,18-19H,3-4,6-8H2
• InChIKey: OCKMFZNNVIFWLS-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 4-(hydroxymethyl)-1-[3-(trifluoromethyl)pyridin-2-yl]piperidin-4-ol
• IUPAC Traditional name: 4-(hydroxymethyl)-1-[3-(trifluoromethyl)pyridin-2-yl]piperidin-4-ol
• Synonyms: 4-(hydroxymethyl)-1-[3-(trifluoromethyl)pyridin-2-yl]piperidin-4-ol

CALCULATED PROPERTIES

JChem

• Acid pKa: 13.8065605
• H Acceptors: 4
• H Donor: 2
• LogD (pH = 5.5): 0.6030999
• LogD (pH = 7.4): 0.8824609
• Log P: 0.88764954
• Molar Refractivity: 64.5231 cm^3
• Polarizability: 23.392908 Å^3
• Polar Surface Area: 56.59 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 3
• H Donor: 2
• Log P: 1.49
• LOG S: -2.49
• Polar Surface Area: 56.59 Å^2
• Rotatable Bonds: 2