1-methyl-4-[3-(trifluoromethyl)phenyl]piperidin-4-ol

• ChemBase ID: 695732
• Molecular Formular: C13H16F3NO
• Molecular Mass: 259.2674496
• Monoisotopic Mass: 259.1183988
• SMILES: C(c1cc(C2(CCN(CC2)C)O)ccc1)(F)(F)F
• Canonical SMILES: CN1CCC(CC1)(O)c1cccc(c1)C(F)(F)F
• InChI: InChI=1S/C13H16F3NO/c1-17-7-5-12(18,6-8-17)10-3-2-4-11(9-10)13(14,15)16/h2-4,9,18H,5-8H2,1H3
• InChIKey: RQEVAGQWBQPHNH-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-methyl-4-[3-(trifluoromethyl)phenyl]piperidin-4-ol
• IUPAC Traditional name: 1-methyl-4-[3-(trifluoromethyl)phenyl]piperidin-4-ol
• Synonyms: 1-methyl-4-[3-(trifluoromethyl)phenyl]-4-piperidinol

CALCULATED PROPERTIES

JChem

• Acid pKa: 13.931725
• H Acceptors: 2
• H Donor: 1
• LogD (pH = 5.5): -0.7675614
• LogD (pH = 7.4): 0.99613255
• Log P: 2.0343194
• Molar Refractivity: 64.1883 cm^3
• Polarizability: 23.843548 Å^3
• Polar Surface Area: 23.47 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 2
• H Donor: 1
• Log P: 1.38
• LOG S: -1.26
• Polar Surface Area: 23.47 Å^2
• Rotatable Bonds: 2