2-(4-{[4-ethoxy-3-(hydroxymethyl)phenyl]methyl}-1-(thiophen-3-ylmethyl)piperazin-2-yl)ethan-1-ol

• ChemBase ID: 679571
• Molecular Formular: C21H30N2O3S
• Molecular Mass: 390.5395
• Monoisotopic Mass: 390.19771383
• SMILES: N1(C(CN(Cc2cc(c(cc2)OCC)CO)CC1)CCO)Cc1cscc1
• Canonical SMILES: OCCC1CN(CCN1Cc1ccsc1)Cc1ccc(c(c1)CO)OCC
• InChI: InChI=1S/C21H30N2O3S/c1-2-26-21-4-3-17(11-19(21)15-25)12-22-7-8-23(20(14-22)5-9-24)13-18-6-10-27-16-18/h3-4,6,10-11,16,20,24-25H,2,5,7-9,12-15H2,1H3
• InChIKey: LNYFGPHXFSRLLQ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-(4-{[4-ethoxy-3-(hydroxymethyl)phenyl]methyl}-1-(thiophen-3-ylmethyl)piperazin-2-yl)ethan-1-ol
• IUPAC Traditional name: 2-(4-{[4-ethoxy-3-(hydroxymethyl)phenyl]methyl}-1-(thiophen-3-ylmethyl)piperazin-2-yl)ethanol
• Synonyms: 2-[4-[4-ethoxy-3-(hydroxymethyl)benzyl]-1-(3-thienylmethyl)-2-piperazinyl]ethanol

CALCULATED PROPERTIES

JChem

• Acid pKa: 14.649725
• H Acceptors: 5
• H Donor: 2
• LogD (pH = 5.5): -0.39930263
• LogD (pH = 7.4): 1.3709183
• Log P: 2.128089
• Molar Refractivity: 111.2248 cm^3
• Polarizability: 43.055264 Å^3
• Polar Surface Area: 56.17 Å^2
• Rotatable Bonds: 9
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 5
• H Donor: 2
• Log P: 2.83
• LOG S: -1.24
• Polar Surface Area: 56.17 Å^2
• Rotatable Bonds: 7