1-[4-(benzyloxy)piperidin-1-yl]-2-(methylsulfanyl)ethan-1-one

• ChemBase ID: 415094
• Molecular Formular: C15H21NO2S
• Molecular Mass: 279.39774
• Monoisotopic Mass: 279.12929992
• SMILES: N1(C(=O)CSC)CCC(CC1)OCc1ccccc1
• Canonical SMILES: CSCC(=O)N1CCC(CC1)OCc1ccccc1
• InChI: InChI=1S/C15H21NO2S/c1-19-12-15(17)16-9-7-14(8-10-16)18-11-13-5-3-2-4-6-13/h2-6,14H,7-12H2,1H3
• InChIKey: AADKDYWXPSHCFC-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-[4-(benzyloxy)piperidin-1-yl]-2-(methylsulfanyl)ethan-1-one
• IUPAC Traditional name: 1-[4-(benzyloxy)piperidin-1-yl]-2-(methylsulfanyl)ethanone
• Synonyms: 4-(benzyloxy)-1-[(methylthio)acetyl]piperidine

CALCULATED PROPERTIES

JChem

• H Acceptors: 2
• H Donor: 0
• LogD (pH = 5.5): 1.7162976
• LogD (pH = 7.4): 1.7162976
• Log P: 1.7162976
• Molar Refractivity: 79.8276 cm^3
• Polarizability: 31.13108 Å^3
• Polar Surface Area: 29.54 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 2
• H Donor: 0
• Log P: 2.6
• LOG S: -3.46
• Polar Surface Area: 29.54 Å^2
• Rotatable Bonds: 5