2-(2-chloro-6-fluorophenyl)-1-[4-(pyridin-3-ylmethoxy)piperidin-1-yl]ethan-1-one

• ChemBase ID: 671139
• Molecular Formular: C19H20ClFN2O2
• Molecular Mass: 362.8257032
• Monoisotopic Mass: 362.11973379
• SMILES: C(=O)(N1CCC(CC1)OCc1cnccc1)Cc1c(F)cccc1Cl
• Canonical SMILES: O=C(N1CCC(CC1)OCc1cccnc1)Cc1c(F)cccc1Cl
• InChI: InChI=1S/C19H20ClFN2O2/c20-17-4-1-5-18(21)16(17)11-19(24)23-9-6-15(7-10-23)25-13-14-3-2-8-22-12-14/h1-5,8,12,15H,6-7,9-11,13H2
• InChIKey: QJONWMUUOVEPME-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-(2-chloro-6-fluorophenyl)-1-[4-(pyridin-3-ylmethoxy)piperidin-1-yl]ethan-1-one
• IUPAC Traditional name: 2-(2-chloro-6-fluorophenyl)-1-[4-(pyridin-3-ylmethoxy)piperidin-1-yl]ethanone
• Synonyms: 3-[({1-[(2-chloro-6-fluorophenyl)acetyl]-4-piperidinyl}oxy)methyl]pyridine

CALCULATED PROPERTIES

JChem

• H Acceptors: 3
• H Donor: 0
• LogD (pH = 5.5): 2.405988
• LogD (pH = 7.4): 2.4653118
• Log P: 2.466137
• Molar Refractivity: 94.9336 cm^3
• Polarizability: 36.48926 Å^3
• Polar Surface Area: 42.43 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 3
• H Donor: 0
• Log P: 2.38
• LOG S: -2.58
• Polar Surface Area: 42.43 Å^2
• Rotatable Bonds: 5