3-{[(4-fluorophenyl)methyl]sulfanyl}-1-[3-(1H-imidazol-2-yl)piperidin-1-yl]propan-1-one

• ChemBase ID: 858983
• Molecular Formular: C18H22FN3OS
• Molecular Mass: 347.4501832
• Monoisotopic Mass: 347.14676156
• SMILES: N1(C(=O)CCSCc2ccc(F)cc2)CC(c2ncc[nH]2)CCC1
• Canonical SMILES: Fc1ccc(cc1)CSCCC(=O)N1CCCC(C1)c1ncc[nH]1
• InChI: InChI=1S/C18H22FN3OS/c19-16-5-3-14(4-6-16)13-24-11-7-17(23)22-10-1-2-15(12-22)18-20-8-9-21-18/h3-6,8-9,15H,1-2,7,10-13H2,(H,20,21)
• InChIKey: ALMJQIDBINXLCO-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-{[(4-fluorophenyl)methyl]sulfanyl}-1-[3-(1H-imidazol-2-yl)piperidin-1-yl]propan-1-one
• IUPAC Traditional name: 3-{[(4-fluorophenyl)methyl]sulfanyl}-1-[3-(1H-imidazol-2-yl)piperidin-1-yl]propan-1-one
• Synonyms: 1-{3-[(4-fluorobenzyl)thio]propanoyl}-3-(1H-imidazol-2-yl)piperidine

CALCULATED PROPERTIES

JChem

• Acid pKa: 12.868152
• H Acceptors: 2
• H Donor: 1
• LogD (pH = 5.5): 1.9127872
• LogD (pH = 7.4): 2.626082
• Log P: 2.6688085
• Molar Refractivity: 95.2564 cm^3
• Polarizability: 36.51384 Å^3
• Polar Surface Area: 48.99 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 2
• H Donor: 1
• Log P: 2.36
• LOG S: -3.75
• Polar Surface Area: 48.99 Å^2
• Rotatable Bonds: 6