3-[3-(2H-1,3-benzodioxol-5-ylmethyl)-3-methylpiperidine-1-carbonyl]-2-(methylsulfanyl)pyridine

• ChemBase ID: 365000
• Molecular Formular: C21H24N2O3S
• Molecular Mass: 384.49186
• Monoisotopic Mass: 384.15076364
• SMILES: C(=O)(N1CC(Cc2cc3c(OCO3)cc2)(CCC1)C)c1c(nccc1)SC
• Canonical SMILES: CSc1ncccc1C(=O)N1CCCC(C1)(C)Cc1ccc2c(c1)OCO2
• InChI: InChI=1S/C21H24N2O3S/c1-21(12-15-6-7-17-18(11-15)26-14-25-17)8-4-10-23(13-21)20(24)16-5-3-9-22-19(16)27-2/h3,5-7,9,11H,4,8,10,12-14H2,1-2H3
• InChIKey: DZQSVQQDAFCGRI-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-[3-(2H-1,3-benzodioxol-5-ylmethyl)-3-methylpiperidine-1-carbonyl]-2-(methylsulfanyl)pyridine
• IUPAC Traditional name: 3-[3-(2H-1,3-benzodioxol-5-ylmethyl)-3-methylpiperidine-1-carbonyl]-2-(methylsulfanyl)pyridine
• Synonyms: 3-{[3-(1,3-benzodioxol-5-ylmethyl)-3-methylpiperidin-1-yl]carbonyl}-2-(methylthio)pyridine

CALCULATED PROPERTIES

JChem

• H Acceptors: 4
• H Donor: 0
• LogD (pH = 5.5): 4.0709105
• LogD (pH = 7.4): 4.0711827
• Log P: 4.0711865
• Molar Refractivity: 107.3199 cm^3
• Polarizability: 41.38957 Å^3
• Polar Surface Area: 51.66 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 0
• Log P: 3.84
• LOG S: -5.93
• Polar Surface Area: 51.66 Å^2
• Rotatable Bonds: 4