N-(2H-1,3-benzodioxol-5-yl)-1-{[4-(methylsulfanyl)phenyl]methyl}piperidin-3-amine

• ChemBase ID: 563157
• Molecular Formular: C20H24N2O2S
• Molecular Mass: 356.48176
• Monoisotopic Mass: 356.15584902
• SMILES: N1(CC(Nc2cc3c(OCO3)cc2)CCC1)Cc1ccc(SC)cc1
• Canonical SMILES: CSc1ccc(cc1)CN1CCCC(C1)Nc1ccc2c(c1)OCO2
• InChI: InChI=1S/C20H24N2O2S/c1-25-18-7-4-15(5-8-18)12-22-10-2-3-17(13-22)21-16-6-9-19-20(11-16)24-14-23-19/h4-9,11,17,21H,2-3,10,12-14H2,1H3
• InChIKey: HELYUHIPLKLYBL-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N-(2H-1,3-benzodioxol-5-yl)-1-{[4-(methylsulfanyl)phenyl]methyl}piperidin-3-amine
• IUPAC Traditional name: N-(2H-1,3-benzodioxol-5-yl)-1-{[4-(methylsulfanyl)phenyl]methyl}piperidin-3-amine
• Synonyms: N-1,3-benzodioxol-5-yl-1-[4-(methylthio)benzyl]-3-piperidinamine

CALCULATED PROPERTIES

JChem

• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): 1.1640977
• LogD (pH = 7.4): 2.9343662
• Log P: 3.9061568
• Molar Refractivity: 104.6205 cm^3
• Polarizability: 40.258327 Å^3
• Polar Surface Area: 33.73 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 3
• H Donor: 1
• Log P: 4.43
• LOG S: -3.79
• Polar Surface Area: 33.73 Å^2
• Rotatable Bonds: 4