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

• ChemBase ID: 450078
• Molecular Formular: C18H20FNOS
• Molecular Mass: 317.4209032
• Monoisotopic Mass: 317.12496349
• SMILES: N1(C(c2cc(F)ccc2)CCCC1)Cc1cc(sc1)C(=O)C
• Canonical SMILES: Fc1cccc(c1)C1CCCCN1Cc1csc(c1)C(=O)C
• InChI: InChI=1S/C18H20FNOS/c1-13(21)18-9-14(12-22-18)11-20-8-3-2-7-17(20)15-5-4-6-16(19)10-15/h4-6,9-10,12,17H,2-3,7-8,11H2,1H3
• InChIKey: RAXCSQXBWNIAOE-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

CALCULATED PROPERTIES

JChem

• Acid pKa: 14.913742
• H Acceptors: 2
• H Donor: 0
• LogD (pH = 5.5): 2.7789097
• LogD (pH = 7.4): 4.0505385
• Log P: 4.16248
• Molar Refractivity: 88.5346 cm^3
• Polarizability: 33.818214 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: 2
• H Donor: 0
• Log P: 3.27
• LOG S: -3.3
• Polar Surface Area: 20.31 Å^2
• Rotatable Bonds: 4