1-(2H-1,3-benzodioxol-5-ylmethyl)-4-{[2-(methylsulfanyl)phenyl]methyl}piperazin-2-one

• ChemBase ID: 733222
• Molecular Formular: C20H22N2O3S
• Molecular Mass: 370.46528
• Monoisotopic Mass: 370.13511357
• SMILES: N1(C(=O)CN(Cc2c(SC)cccc2)CC1)Cc1cc2c(OCO2)cc1
• Canonical SMILES: CSc1ccccc1CN1CCN(C(=O)C1)Cc1ccc2c(c1)OCO2
• InChI: InChI=1S/C20H22N2O3S/c1-26-19-5-3-2-4-16(19)12-21-8-9-22(20(23)13-21)11-15-6-7-17-18(10-15)25-14-24-17/h2-7,10H,8-9,11-14H2,1H3
• InChIKey: GWGCTGAMZJFGRR-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-(2H-1,3-benzodioxol-5-ylmethyl)-4-{[2-(methylsulfanyl)phenyl]methyl}piperazin-2-one
• IUPAC Traditional name: 1-(2H-1,3-benzodioxol-5-ylmethyl)-4-{[2-(methylsulfanyl)phenyl]methyl}piperazin-2-one
• Synonyms: 1-(1,3-benzodioxol-5-ylmethyl)-4-[2-(methylthio)benzyl]piperazin-2-one

CALCULATED PROPERTIES

JChem

• H Acceptors: 4
• H Donor: 0
• LogD (pH = 5.5): 2.1138272
• LogD (pH = 7.4): 2.8145509
• Log P: 2.8374343
• Molar Refractivity: 103.4703 cm^3
• Polarizability: 40.318745 Å^3
• Polar Surface Area: 42.01 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 0
• Log P: 2.93
• LOG S: -4.4
• Polar Surface Area: 42.01 Å^2
• Rotatable Bonds: 5