1-(2-{3-[4-(methylsulfanyl)benzoyl]piperidine-1-carbonyl}phenyl)ethan-1-one

• ChemBase ID: 430186
• Molecular Formular: C22H23NO3S
• Molecular Mass: 381.48792
• Monoisotopic Mass: 381.1398646
• SMILES: C(=O)(N1CC(C(=O)c2ccc(SC)cc2)CCC1)c1c(C(=O)C)cccc1
• Canonical SMILES: CSc1ccc(cc1)C(=O)C1CCCN(C1)C(=O)c1ccccc1C(=O)C
• InChI: InChI=1S/C22H23NO3S/c1-15(24)19-7-3-4-8-20(19)22(26)23-13-5-6-17(14-23)21(25)16-9-11-18(27-2)12-10-16/h3-4,7-12,17H,5-6,13-14H2,1-2H3
• InChIKey: ZSBMIOHBHQOFFS-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-(2-{3-[4-(methylsulfanyl)benzoyl]piperidine-1-carbonyl}phenyl)ethan-1-one
• IUPAC Traditional name: 1-(2-{3-[4-(methylsulfanyl)benzoyl]piperidine-1-carbonyl}phenyl)ethanone
• Synonyms: 1-[2-({3-[4-(methylthio)benzoyl]-1-piperidinyl}carbonyl)phenyl]ethanone

CALCULATED PROPERTIES

JChem

• Acid pKa: 15.429539
• H Acceptors: 3
• H Donor: 0
• LogD (pH = 5.5): 3.44036
• LogD (pH = 7.4): 3.44036
• Log P: 3.44036
• Molar Refractivity: 110.1365 cm^3
• Polarizability: 41.746246 Å^3
• Polar Surface Area: 54.45 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 3
• H Donor: 0
• Log P: 3.33
• LOG S: -4.48
• Polar Surface Area: 54.45 Å^2
• Rotatable Bonds: 4