1-[3-(3-fluorophenoxymethyl)piperidin-1-yl]-3-(pyridin-3-yl)propan-1-one

• ChemBase ID: 450560
• Molecular Formular: C20H23FN2O2
• Molecular Mass: 342.4072232
• Monoisotopic Mass: 342.17435621
• SMILES: N1(C(=O)CCc2cnccc2)CC(COc2cc(F)ccc2)CCC1
• Canonical SMILES: Fc1cccc(c1)OCC1CCCN(C1)C(=O)CCc1cccnc1
• InChI: InChI=1S/C20H23FN2O2/c21-18-6-1-7-19(12-18)25-15-17-5-3-11-23(14-17)20(24)9-8-16-4-2-10-22-13-16/h1-2,4,6-7,10,12-13,17H,3,5,8-9,11,14-15H2
• InChIKey: FZOZOTQPSZJXQZ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-[3-(3-fluorophenoxymethyl)piperidin-1-yl]-3-(pyridin-3-yl)propan-1-one
• IUPAC Traditional name: 1-[3-(3-fluorophenoxymethyl)piperidin-1-yl]-3-(pyridin-3-yl)propan-1-one
• Synonyms: 3-(3-{3-[(3-fluorophenoxy)methyl]-1-piperidinyl}-3-oxopropyl)pyridine

CALCULATED PROPERTIES

JChem

• H Acceptors: 3
• H Donor: 0
• LogD (pH = 5.5): 2.6834586
• LogD (pH = 7.4): 2.7740483
• Log P: 2.7753706
• Molar Refractivity: 94.3451 cm^3
• Polarizability: 36.4109 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: 3.09
• LOG S: -3.04
• Polar Surface Area: 42.43 Å^2
• Rotatable Bonds: 6