1-[(4-methoxyphenyl)methyl]-4-{[4-(methylsulfanyl)phenyl]methyl}piperazin-2-one

• ChemBase ID: 689009
• Molecular Formular: C20H24N2O2S
• Molecular Mass: 356.48176
• Monoisotopic Mass: 356.15584902
• SMILES: N1(C(=O)CN(Cc2ccc(SC)cc2)CC1)Cc1ccc(cc1)OC
• Canonical SMILES: COc1ccc(cc1)CN1CCN(CC1=O)Cc1ccc(cc1)SC
• InChI: InChI=1S/C20H24N2O2S/c1-24-18-7-3-17(4-8-18)14-22-12-11-21(15-20(22)23)13-16-5-9-19(25-2)10-6-16/h3-10H,11-15H2,1-2H3
• InChIKey: CRLJKWHBSBNZLQ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-[(4-methoxyphenyl)methyl]-4-{[4-(methylsulfanyl)phenyl]methyl}piperazin-2-one
• IUPAC Traditional name: 1-[(4-methoxyphenyl)methyl]-4-{[4-(methylsulfanyl)phenyl]methyl}piperazin-2-one
• Synonyms: 1-(4-methoxybenzyl)-4-[4-(methylthio)benzyl]-2-piperazinone

CALCULATED PROPERTIES

JChem

• H Acceptors: 3
• H Donor: 0
• LogD (pH = 5.5): 2.5525827
• LogD (pH = 7.4): 3.0447037
• Log P: 3.0565295
• Molar Refractivity: 104.1666 cm^3
• Polarizability: 40.379543 Å^3
• Polar Surface Area: 32.78 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 3
• H Donor: 0
• Log P: 2.99
• LOG S: -4.35
• Polar Surface Area: 32.78 Å^2
• Rotatable Bonds: 6