3-[2-(2,6-difluorophenyl)ethyl]-1-(1,3-thiazol-2-yl)piperidine

• ChemBase ID: 733101
• Molecular Formular: C16H18F2N2S
• Molecular Mass: 308.3893264
• Monoisotopic Mass: 308.11587603
• SMILES: c1(N2CC(CCc3c(F)cccc3F)CCC2)nccs1
• Canonical SMILES: Fc1cccc(c1CCC1CCCN(C1)c1nccs1)F
• InChI: InChI=1S/C16H18F2N2S/c17-14-4-1-5-15(18)13(14)7-6-12-3-2-9-20(11-12)16-19-8-10-21-16/h1,4-5,8,10,12H,2-3,6-7,9,11H2
• InChIKey: WNSQKRSGSFYMSP-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-[2-(2,6-difluorophenyl)ethyl]-1-(1,3-thiazol-2-yl)piperidine
• IUPAC Traditional name: 3-[2-(2,6-difluorophenyl)ethyl]-1-(1,3-thiazol-2-yl)piperidine
• Synonyms: 3-[2-(2,6-difluorophenyl)ethyl]-1-(1,3-thiazol-2-yl)piperidine

CALCULATED PROPERTIES

JChem

• H Acceptors: 2
• H Donor: 0
• LogD (pH = 5.5): 4.9462237
• LogD (pH = 7.4): 4.9479938
• Log P: 4.9480166
• Molar Refractivity: 81.5117 cm^3
• Polarizability: 30.291971 Å^3
• Polar Surface Area: 16.13 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 1
• H Donor: 0
• Log P: 3.92
• LOG S: -4.8
• Polar Surface Area: 16.13 Å^2
• Rotatable Bonds: 4