1-{3-[2-(2-fluorophenyl)ethyl]piperidin-1-yl}-3-(1,2-oxazinan-2-yl)propan-1-one

• ChemBase ID: 735788
• Molecular Formular: C20H29FN2O2
• Molecular Mass: 348.4548632
• Monoisotopic Mass: 348.2213064
• SMILES: N1(C(=O)CCN2OCCCC2)CC(CCc2c(F)cccc2)CCC1
• Canonical SMILES: O=C(N1CCCC(C1)CCc1ccccc1F)CCN1CCCCO1
• InChI: InChI=1S/C20H29FN2O2/c21-19-8-2-1-7-18(19)10-9-17-6-5-12-22(16-17)20(24)11-14-23-13-3-4-15-25-23/h1-2,7-8,17H,3-6,9-16H2
• InChIKey: GTXBFOLODPTOLW-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-{3-[2-(2-fluorophenyl)ethyl]piperidin-1-yl}-3-(1,2-oxazinan-2-yl)propan-1-one
• IUPAC Traditional name: 1-{3-[2-(2-fluorophenyl)ethyl]piperidin-1-yl}-3-(1,2-oxazinan-2-yl)propan-1-one
• Synonyms: 2-(3-{3-[2-(2-fluorophenyl)ethyl]-1-piperidinyl}-3-oxopropyl)-1,2-oxazinane

CALCULATED PROPERTIES

JChem

• H Acceptors: 3
• H Donor: 0
• LogD (pH = 5.5): 2.9447966
• LogD (pH = 7.4): 2.945412
• Log P: 2.9454198
• Molar Refractivity: 97.0079 cm^3
• Polarizability: 37.662437 Å^3
• Polar Surface Area: 32.78 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 2
• H Donor: 0
• Log P: 4.04
• LOG S: -3.05
• Polar Surface Area: 32.78 Å^2
• Rotatable Bonds: 6