1-{3-[4-(methylsulfanyl)benzoyl]piperidin-1-yl}-2-(propan-2-yloxy)ethan-1-one

• ChemBase ID: 340395
• Molecular Formular: C18H25NO3S
• Molecular Mass: 335.461
• Monoisotopic Mass: 335.15551467
• SMILES: N1(C(=O)COC(C)C)CC(C(=O)c2ccc(SC)cc2)CCC1
• Canonical SMILES: CSc1ccc(cc1)C(=O)C1CCCN(C1)C(=O)COC(C)C
• InChI: InChI=1S/C18H25NO3S/c1-13(2)22-12-17(20)19-10-4-5-15(11-19)18(21)14-6-8-16(23-3)9-7-14/h6-9,13,15H,4-5,10-12H2,1-3H3
• InChIKey: UELCIUJVSIBSQT-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-{3-[4-(methylsulfanyl)benzoyl]piperidin-1-yl}-2-(propan-2-yloxy)ethan-1-one
• IUPAC Traditional name: 2-isopropoxy-1-{3-[4-(methylsulfanyl)benzoyl]piperidin-1-yl}ethanone
• Synonyms: [1-(isopropoxyacetyl)piperidin-3-yl][4-(methylthio)phenyl]methanone

CALCULATED PROPERTIES

JChem

• Acid pKa: 16.394152
• H Acceptors: 3
• H Donor: 0
• LogD (pH = 5.5): 2.6277995
• LogD (pH = 7.4): 2.6277995
• Log P: 2.6277995
• Molar Refractivity: 94.684 cm^3
• Polarizability: 36.693745 Å^3
• Polar Surface Area: 46.61 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 3
• H Donor: 0
• Log P: 3.22
• LOG S: -4.4
• Polar Surface Area: 46.61 Å^2
• Rotatable Bonds: 6