2-cyclopropyl-1-{3-[2-(2,6-difluorophenyl)ethyl]piperidin-1-yl}ethan-1-one

• ChemBase ID: 455880
• Molecular Formular: C18H23F2NO
• Molecular Mass: 307.3781264
• Monoisotopic Mass: 307.1747708
• SMILES: N1(C(=O)CC2CC2)CC(CCc2c(F)cccc2F)CCC1
• Canonical SMILES: O=C(N1CCCC(C1)CCc1c(F)cccc1F)CC1CC1
• InChI: InChI=1S/C18H23F2NO/c19-16-4-1-5-17(20)15(16)9-8-14-3-2-10-21(12-14)18(22)11-13-6-7-13/h1,4-5,13-14H,2-3,6-12H2
• InChIKey: JLTHSIBSEPVYEK-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-cyclopropyl-1-{3-[2-(2,6-difluorophenyl)ethyl]piperidin-1-yl}ethan-1-one
• IUPAC Traditional name: 2-cyclopropyl-1-{3-[2-(2,6-difluorophenyl)ethyl]piperidin-1-yl}ethanone
• Synonyms: 1-(cyclopropylacetyl)-3-[2-(2,6-difluorophenyl)ethyl]piperidine

CALCULATED PROPERTIES

JChem

• H Acceptors: 1
• H Donor: 0
• LogD (pH = 5.5): 3.909145
• LogD (pH = 7.4): 3.9091456
• Log P: 3.9091456
• Molar Refractivity: 82.577 cm^3
• Polarizability: 31.446573 Å^3
• Polar Surface Area: 20.31 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 1
• H Donor: 0
• Log P: 3.71
• LOG S: -4.74
• Polar Surface Area: 20.31 Å^2
• Rotatable Bonds: 5