1-[3-(3-methylphenyl)piperidin-1-yl]-2-(methylsulfanyl)ethan-1-one

• ChemBase ID: 488898
• Molecular Formular: C15H21NOS
• Molecular Mass: 263.39834
• Monoisotopic Mass: 263.1343853
• SMILES: N1(C(=O)CSC)CC(c2cc(ccc2)C)CCC1
• Canonical SMILES: CSCC(=O)N1CCCC(C1)c1cccc(c1)C
• InChI: InChI=1S/C15H21NOS/c1-12-5-3-6-13(9-12)14-7-4-8-16(10-14)15(17)11-18-2/h3,5-6,9,14H,4,7-8,10-11H2,1-2H3
• InChIKey: KMRRQLDEDNLVAA-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-[3-(3-methylphenyl)piperidin-1-yl]-2-(methylsulfanyl)ethan-1-one
• IUPAC Traditional name: 1-[3-(3-methylphenyl)piperidin-1-yl]-2-(methylsulfanyl)ethanone
• Synonyms: 3-(3-methylphenyl)-1-[(methylthio)acetyl]piperidine

CALCULATED PROPERTIES

JChem

• H Acceptors: 1
• H Donor: 0
• LogD (pH = 5.5): 2.8932028
• LogD (pH = 7.4): 2.8932028
• Log P: 2.8932028
• Molar Refractivity: 78.4893 cm^3
• Polarizability: 30.373219 Å^3
• Polar Surface Area: 20.31 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 1
• H Donor: 0
• Log P: 3.39
• LOG S: -4.02
• Polar Surface Area: 20.31 Å^2
• Rotatable Bonds: 3