1-{3-[2-(4-fluorophenyl)ethyl]piperidin-1-yl}-2-methoxyethan-1-one

• ChemBase ID: 353530
• Molecular Formular: C16H22FNO2
• Molecular Mass: 279.3497832
• Monoisotopic Mass: 279.16345717
• SMILES: N1(C(=O)COC)CC(CCc2ccc(F)cc2)CCC1
• Canonical SMILES: COCC(=O)N1CCCC(C1)CCc1ccc(cc1)F
• InChI: InChI=1S/C16H22FNO2/c1-20-12-16(19)18-10-2-3-14(11-18)5-4-13-6-8-15(17)9-7-13/h6-9,14H,2-5,10-12H2,1H3
• InChIKey: KHNCDPBUBYOZJP-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-{3-[2-(4-fluorophenyl)ethyl]piperidin-1-yl}-2-methoxyethan-1-one
• IUPAC Traditional name: 1-{3-[2-(4-fluorophenyl)ethyl]piperidin-1-yl}-2-methoxyethanone
• Synonyms: 3-[2-(4-fluorophenyl)ethyl]-1-(methoxyacetyl)piperidine

CALCULATED PROPERTIES

JChem

• Acid pKa: 19.834637
• H Acceptors: 2
• H Donor: 0
• LogD (pH = 5.5): 2.6239245
• LogD (pH = 7.4): 2.6239245
• Log P: 2.6239245
• Molar Refractivity: 76.8397 cm^3
• Polarizability: 29.50472 Å^3
• Polar Surface Area: 29.54 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 2
• H Donor: 0
• Log P: 3.09
• LOG S: -3.88
• Polar Surface Area: 29.54 Å^2
• Rotatable Bonds: 5