3-[({2-[2-(trifluoromethoxy)phenyl]ethyl}amino)methyl]piperidin-3-ol

• ChemBase ID: 423930
• Molecular Formular: C15H21F3N2O2
• Molecular Mass: 318.3346496
• Monoisotopic Mass: 318.15551258
• SMILES: C(Oc1c(CCNCC2(O)CNCCC2)cccc1)(F)(F)F
• Canonical SMILES: OC1(CNCCc2ccccc2OC(F)(F)F)CCCNC1
• InChI: InChI=1S/C15H21F3N2O2/c16-15(17,18)22-13-5-2-1-4-12(13)6-9-20-11-14(21)7-3-8-19-10-14/h1-2,4-5,19-21H,3,6-11H2
• InChIKey: NUAWDIQICLXIEB-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-[({2-[2-(trifluoromethoxy)phenyl]ethyl}amino)methyl]piperidin-3-ol
• IUPAC Traditional name: 3-[({2-[2-(trifluoromethoxy)phenyl]ethyl}amino)methyl]piperidin-3-ol
• Synonyms: 3-[({2-[2-(trifluoromethoxy)phenyl]ethyl}amino)methyl]piperidin-3-ol

CALCULATED PROPERTIES

JChem

• Acid pKa: 14.05978
• H Acceptors: 4
• H Donor: 3
• LogD (pH = 5.5): -2.9820256
• LogD (pH = 7.4): -0.60720664
• Log P: 2.5861952
• Molar Refractivity: 73.2488 cm^3
• Polarizability: 29.699654 Å^3
• Polar Surface Area: 53.52 Å^2
• Rotatable Bonds: 7
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 3
• Log P: 1.94
• LOG S: -2.17
• Polar Surface Area: 53.52 Å^2
• Rotatable Bonds: 7