1-{4-[(4-fluorophenyl)methyl]piperidin-1-yl}-2-(morpholin-3-yl)ethan-1-one

• ChemBase ID: 339011
• Molecular Formular: C18H25FN2O2
• Molecular Mass: 320.4017032
• Monoisotopic Mass: 320.19000627
• SMILES: C(=O)(N1CCC(Cc2ccc(F)cc2)CC1)CC1NCCOC1
• Canonical SMILES: Fc1ccc(cc1)CC1CCN(CC1)C(=O)CC1COCCN1
• InChI: InChI=1S/C18H25FN2O2/c19-16-3-1-14(2-4-16)11-15-5-8-21(9-6-15)18(22)12-17-13-23-10-7-20-17/h1-4,15,17,20H,5-13H2
• InChIKey: FHSNKRGYGYAORF-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-{4-[(4-fluorophenyl)methyl]piperidin-1-yl}-2-(morpholin-3-yl)ethan-1-one
• IUPAC Traditional name: 1-{4-[(4-fluorophenyl)methyl]piperidin-1-yl}-2-(morpholin-3-yl)ethanone
• Synonyms: 3-{2-[4-(4-fluorobenzyl)-1-piperidinyl]-2-oxoethyl}morpholine

CALCULATED PROPERTIES

JChem

• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): -0.42637527
• LogD (pH = 7.4): 1.2901384
• Log P: 1.8622535
• Molar Refractivity: 87.4407 cm^3
• Polarizability: 33.98541 Å^3
• Polar Surface Area: 41.57 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 3
• H Donor: 1
• Log P: 1.67
• LOG S: -2.96
• Polar Surface Area: 41.57 Å^2
• Rotatable Bonds: 4