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

• ChemBase ID: 410280
• Molecular Formular: C15H21NO3S
• Molecular Mass: 295.39714
• Monoisotopic Mass: 295.12421454
• SMILES: N1(C(=O)CSC)CCC(CC1)Oc1ccc(cc1)OC
• Canonical SMILES: CSCC(=O)N1CCC(CC1)Oc1ccc(cc1)OC
• InChI: InChI=1S/C15H21NO3S/c1-18-12-3-5-13(6-4-12)19-14-7-9-16(10-8-14)15(17)11-20-2/h3-6,14H,7-11H2,1-2H3
• InChIKey: GHOKCXDHNFKFHB-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

CALCULATED PROPERTIES

JChem

• H Acceptors: 3
• H Donor: 0
• LogD (pH = 5.5): 1.5251784
• LogD (pH = 7.4): 1.5251784
• Log P: 1.5251784
• Molar Refractivity: 81.1869 cm^3
• Polarizability: 31.800774 Å^3
• Polar Surface Area: 38.77 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: 2.53
• LOG S: -3.52
• Polar Surface Area: 38.77 Å^2
• Rotatable Bonds: 5