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

• ChemBase ID: 564631
• Molecular Formular: C17H24FNO
• Molecular Mass: 277.3769632
• Monoisotopic Mass: 277.18419261
• SMILES: N1(C(=O)C(C)C)CC(CCc2cc(F)ccc2)CCC1
• Canonical SMILES: Fc1cccc(c1)CCC1CCCN(C1)C(=O)C(C)C
• InChI: InChI=1S/C17H24FNO/c1-13(2)17(20)19-10-4-6-15(12-19)9-8-14-5-3-7-16(18)11-14/h3,5,7,11,13,15H,4,6,8-10,12H2,1-2H3
• InChIKey: ZKEIEBKYHNNYRT-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-{3-[2-(3-fluorophenyl)ethyl]piperidin-1-yl}-2-methylpropan-1-one
• IUPAC Traditional name: 1-{3-[2-(3-fluorophenyl)ethyl]piperidin-1-yl}-2-methylpropan-1-one
• Synonyms: 3-[2-(3-fluorophenyl)ethyl]-1-isobutyrylpiperidine

CALCULATED PROPERTIES

JChem

• H Acceptors: 1
• H Donor: 0
• LogD (pH = 5.5): 4.041568
• LogD (pH = 7.4): 4.0415683
• Log P: 4.0415683
• Molar Refractivity: 79.5877 cm^3
• Polarizability: 30.636934 Å^3
• Polar Surface Area: 20.31 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 1
• H Donor: 0
• Log P: 3.43
• LOG S: -4.19
• Polar Surface Area: 20.31 Å^2
• Rotatable Bonds: 3