2-{1-[(4-ethoxyphenyl)methyl]-4-{[4-(methylsulfanyl)phenyl]methyl}piperazin-2-yl}ethan-1-ol

• ChemBase ID: 370057
• Molecular Formular: C23H32N2O2S
• Molecular Mass: 400.57738
• Monoisotopic Mass: 400.21844927
• SMILES: N1(C(CN(Cc2ccc(SC)cc2)CC1)CCO)Cc1ccc(cc1)OCC
• Canonical SMILES: OCCC1CN(CCN1Cc1ccc(cc1)OCC)Cc1ccc(cc1)SC
• InChI: InChI=1S/C23H32N2O2S/c1-3-27-22-8-4-20(5-9-22)17-25-14-13-24(18-21(25)12-15-26)16-19-6-10-23(28-2)11-7-19/h4-11,21,26H,3,12-18H2,1-2H3
• InChIKey: BTFJEQVQNXNDFY-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-{1-[(4-ethoxyphenyl)methyl]-4-{[4-(methylsulfanyl)phenyl]methyl}piperazin-2-yl}ethan-1-ol
• IUPAC Traditional name: 2-{1-[(4-ethoxyphenyl)methyl]-4-{[4-(methylsulfanyl)phenyl]methyl}piperazin-2-yl}ethanol
• Synonyms: 2-{1-(4-ethoxybenzyl)-4-[4-(methylthio)benzyl]-2-piperazinyl}ethanol

CALCULATED PROPERTIES

JChem

• Acid pKa: 15.921743
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): 1.196935
• LogD (pH = 7.4): 2.9685466
• Log P: 3.743214
• Molar Refractivity: 120.062 cm^3
• Polarizability: 46.861435 Å^3
• Polar Surface Area: 35.94 Å^2
• Rotatable Bonds: 9
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 1
• Log P: 4.78
• LOG S: -2.17
• Polar Surface Area: 35.94 Å^2
• Rotatable Bonds: 6