1-[3-(3-fluoro-4-phenylbenzoyl)piperidin-1-yl]-2-[(5-methyl-1,3,4-oxadiazol-2-yl)sulfanyl]ethan-1-one

• ChemBase ID: 536546
• Molecular Formular: C23H22FN3O3S
• Molecular Mass: 439.5024832
• Monoisotopic Mass: 439.1365908
• SMILES: o1c(nnc1C)SCC(=O)N1CC(C(=O)c2cc(c(cc2)c2ccccc2)F)CCC1
• Canonical SMILES: O=C(N1CCCC(C1)C(=O)c1ccc(c(c1)F)c1ccccc1)CSc1nnc(o1)C
• InChI: InChI=1S/C23H22FN3O3S/c1-15-25-26-23(30-15)31-14-21(28)27-11-5-8-18(13-27)22(29)17-9-10-19(20(24)12-17)16-6-3-2-4-7-16/h2-4,6-7,9-10,12,18H,5,8,11,13-14H2,1H3
• InChIKey: LKXXEKDHIXMZPW-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-[3-(3-fluoro-4-phenylbenzoyl)piperidin-1-yl]-2-[(5-methyl-1,3,4-oxadiazol-2-yl)sulfanyl]ethan-1-one
• IUPAC Traditional name: 1-[3-(3-fluoro-4-phenylbenzoyl)piperidin-1-yl]-2-[(5-methyl-1,3,4-oxadiazol-2-yl)sulfanyl]ethanone
• Synonyms: (2-fluoro-4-biphenylyl)(1-{[(5-methyl-1,3,4-oxadiazol-2-yl)thio]acetyl}-3-piperidinyl)methanone

CALCULATED PROPERTIES

JChem

• Acid pKa: 16.220829
• H Acceptors: 4
• H Donor: 0
• LogD (pH = 5.5): 2.9704607
• LogD (pH = 7.4): 2.970461
• Log P: 2.970461
• Molar Refractivity: 118.9019 cm^3
• Polarizability: 45.75889 Å^3
• Polar Surface Area: 76.3 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 5
• H Donor: 0
• Log P: 2.89
• LOG S: -5.11
• Polar Surface Area: 76.3 Å^2
• Rotatable Bonds: 6