3-(2-fluorophenyl)-1-[3-(pyridin-3-ylmethoxy)piperidin-1-yl]propan-1-one

• ChemBase ID: 373772
• Molecular Formular: C20H23FN2O2
• Molecular Mass: 342.4072232
• Monoisotopic Mass: 342.17435621
• SMILES: N1(C(=O)CCc2c(F)cccc2)CC(OCc2cnccc2)CCC1
• Canonical SMILES: O=C(N1CCCC(C1)OCc1cccnc1)CCc1ccccc1F
• InChI: InChI=1S/C20H23FN2O2/c21-19-8-2-1-6-17(19)9-10-20(24)23-12-4-7-18(14-23)25-15-16-5-3-11-22-13-16/h1-3,5-6,8,11,13,18H,4,7,9-10,12,14-15H2
• InChIKey: OYKYBYZUGQYCRS-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-(2-fluorophenyl)-1-[3-(pyridin-3-ylmethoxy)piperidin-1-yl]propan-1-one
• IUPAC Traditional name: 3-(2-fluorophenyl)-1-[3-(pyridin-3-ylmethoxy)piperidin-1-yl]propan-1-one
• Synonyms: 3-[({1-[3-(2-fluorophenyl)propanoyl]-3-piperidinyl}oxy)methyl]pyridine

CALCULATED PROPERTIES

JChem

• H Acceptors: 3
• H Donor: 0
• LogD (pH = 5.5): 2.7039156
• LogD (pH = 7.4): 2.7632387
• Log P: 2.7640638
• Molar Refractivity: 94.509 cm^3
• Polarizability: 36.42123 Å^3
• Polar Surface Area: 42.43 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 3
• H Donor: 0
• Log P: 2.67
• LOG S: -2.68
• Polar Surface Area: 42.43 Å^2
• Rotatable Bonds: 6