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

• ChemBase ID: 381646
• Molecular Formular: C20H28N2O2S
• Molecular Mass: 360.51352
• Monoisotopic Mass: 360.18714915
• SMILES: C(=O)(c1c(SC)cccc1)C1CN(C2CCN(C(=O)C)CC2)CCC1
• Canonical SMILES: CSc1ccccc1C(=O)C1CCCN(C1)C1CCN(CC1)C(=O)C
• InChI: InChI=1S/C20H28N2O2S/c1-15(23)21-12-9-17(10-13-21)22-11-5-6-16(14-22)20(24)18-7-3-4-8-19(18)25-2/h3-4,7-8,16-17H,5-6,9-14H2,1-2H3
• InChIKey: FZUKLNLXEKYDHN-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-(4-{3-[2-(methylsulfanyl)benzoyl]piperidin-1-yl}piperidin-1-yl)ethan-1-one
• IUPAC Traditional name: 1-(4-{3-[2-(methylsulfanyl)benzoyl]piperidin-1-yl}piperidin-1-yl)ethanone
• Synonyms: (1'-acetyl-1,4'-bipiperidin-3-yl)[2-(methylthio)phenyl]methanone

CALCULATED PROPERTIES

JChem

• Acid pKa: 16.190876
• H Acceptors: 3
• H Donor: 0
• LogD (pH = 5.5): -0.54163873
• LogD (pH = 7.4): 1.231906
• Log P: 2.055344
• Molar Refractivity: 104.5143 cm^3
• Polarizability: 40.486244 Å^3
• Polar Surface Area: 40.62 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 3
• H Donor: 0
• Log P: 1.49
• LOG S: -2.15
• Polar Surface Area: 40.62 Å^2
• Rotatable Bonds: 3