1-[3-(2H-1,3-benzodioxol-5-ylmethyl)-3-methylpiperidin-1-yl]-2-(methylsulfanyl)ethan-1-one

• ChemBase ID: 572614
• Molecular Formular: C17H23NO3S
• Molecular Mass: 321.43442
• Monoisotopic Mass: 321.1398646
• SMILES: N1(C(=O)CSC)CC(Cc2cc3c(OCO3)cc2)(CCC1)C
• Canonical SMILES: CSCC(=O)N1CCCC(C1)(C)Cc1ccc2c(c1)OCO2
• InChI: InChI=1S/C17H23NO3S/c1-17(6-3-7-18(11-17)16(19)10-22-2)9-13-4-5-14-15(8-13)21-12-20-14/h4-5,8H,3,6-7,9-12H2,1-2H3
• InChIKey: ZFCIQQGQAGEUQP-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-[3-(2H-1,3-benzodioxol-5-ylmethyl)-3-methylpiperidin-1-yl]-2-(methylsulfanyl)ethan-1-one
• IUPAC Traditional name: 1-[3-(2H-1,3-benzodioxol-5-ylmethyl)-3-methylpiperidin-1-yl]-2-(methylsulfanyl)ethanone
• Synonyms: 3-(1,3-benzodioxol-5-ylmethyl)-3-methyl-1-[(methylthio)acetyl]piperidine

CALCULATED PROPERTIES

JChem

• H Acceptors: 3
• H Donor: 0
• LogD (pH = 5.5): 2.8255844
• LogD (pH = 7.4): 2.8255844
• Log P: 2.8255844
• Molar Refractivity: 88.2141 cm^3
• Polarizability: 34.75116 Å^3
• Polar Surface Area: 38.77 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: 3.76
• LOG S: -5.18
• Polar Surface Area: 38.77 Å^2
• Rotatable Bonds: 4