1-(5-{3-[2-(3-fluorophenyl)ethyl]piperidine-1-carbonyl}thiophen-2-yl)ethan-1-one

• ChemBase ID: 573073
• Molecular Formular: C20H22FNO2S
• Molecular Mass: 359.4575832
• Monoisotopic Mass: 359.13552817
• SMILES: c1(sc(cc1)C(=O)C)C(=O)N1CC(CCc2cc(F)ccc2)CCC1
• Canonical SMILES: Fc1cccc(c1)CCC1CCCN(C1)C(=O)c1ccc(s1)C(=O)C
• InChI: InChI=1S/C20H22FNO2S/c1-14(23)18-9-10-19(25-18)20(24)22-11-3-5-16(13-22)8-7-15-4-2-6-17(21)12-15/h2,4,6,9-10,12,16H,3,5,7-8,11,13H2,1H3
• InChIKey: FAPMIVQLOFEUIB-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-(5-{3-[2-(3-fluorophenyl)ethyl]piperidine-1-carbonyl}thiophen-2-yl)ethan-1-one
• IUPAC Traditional name: 1-(5-{3-[2-(3-fluorophenyl)ethyl]piperidine-1-carbonyl}thiophen-2-yl)ethanone
• Synonyms: 1-[5-({3-[2-(3-fluorophenyl)ethyl]-1-piperidinyl}carbonyl)-2-thienyl]ethanone

CALCULATED PROPERTIES

JChem

• Acid pKa: 14.68685
• H Acceptors: 2
• H Donor: 0
• LogD (pH = 5.5): 4.255189
• LogD (pH = 7.4): 4.255189
• Log P: 4.255189
• Molar Refractivity: 98.1336 cm^3
• Polarizability: 36.943466 Å^3
• Polar Surface Area: 37.38 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: 3.84
• LOG S: -4.84
• Polar Surface Area: 37.38 Å^2
• Rotatable Bonds: 5