3-(3-{2-[2-(trifluoromethyl)phenyl]ethyl}piperidin-1-yl)propan-1-ol

• ChemBase ID: 580930
• Molecular Formular: C17H24F3NO
• Molecular Mass: 315.3737696
• Monoisotopic Mass: 315.18099905
• SMILES: C(c1c(CCC2CN(CCCO)CCC2)cccc1)(F)(F)F
• Canonical SMILES: OCCCN1CCCC(C1)CCc1ccccc1C(F)(F)F
• InChI: InChI=1S/C17H24F3NO/c18-17(19,20)16-7-2-1-6-15(16)9-8-14-5-3-10-21(13-14)11-4-12-22/h1-2,6-7,14,22H,3-5,8-13H2
• InChIKey: BSRQQKNGNFTIHE-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-(3-{2-[2-(trifluoromethyl)phenyl]ethyl}piperidin-1-yl)propan-1-ol
• IUPAC Traditional name: 3-(3-{2-[2-(trifluoromethyl)phenyl]ethyl}piperidin-1-yl)propan-1-ol
• Synonyms: 3-(3-{2-[2-(trifluoromethyl)phenyl]ethyl}-1-piperidinyl)-1-propanol

CALCULATED PROPERTIES

JChem

• Acid pKa: 15.933373
• H Acceptors: 2
• H Donor: 1
• LogD (pH = 5.5): 0.25774777
• LogD (pH = 7.4): 1.4212239
• Log P: 3.676156
• Molar Refractivity: 83.0301 cm^3
• Polarizability: 31.066685 Å^3
• Polar Surface Area: 23.47 Å^2
• Rotatable Bonds: 7
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 2
• H Donor: 1
• Log P: 3.5
• LOG S: -3.48
• Polar Surface Area: 23.47 Å^2
• Rotatable Bonds: 7