2-[1-(thiophen-3-ylmethyl)-4-[(2,3,6-trifluorophenyl)methyl]piperazin-2-yl]ethan-1-ol

• ChemBase ID: 558625
• Molecular Formular: C18H21F3N2OS
• Molecular Mass: 370.4323496
• Monoisotopic Mass: 370.13266896
• SMILES: c1(c(c(ccc1F)F)F)CN1CC(N(Cc2cscc2)CC1)CCO
• Canonical SMILES: OCCC1CN(CCN1Cc1ccsc1)Cc1c(F)ccc(c1F)F
• InChI: InChI=1S/C18H21F3N2OS/c19-16-1-2-17(20)18(21)15(16)11-22-5-6-23(14(10-22)3-7-24)9-13-4-8-25-12-13/h1-2,4,8,12,14,24H,3,5-7,9-11H2
• InChIKey: QFXDMHDWMOMSEN-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-[1-(thiophen-3-ylmethyl)-4-[(2,3,6-trifluorophenyl)methyl]piperazin-2-yl]ethan-1-ol
• IUPAC Traditional name: 2-[1-(thiophen-3-ylmethyl)-4-[(2,3,6-trifluorophenyl)methyl]piperazin-2-yl]ethanol
• Synonyms: 2-[1-(3-thienylmethyl)-4-(2,3,6-trifluorobenzyl)-2-piperazinyl]ethanol

CALCULATED PROPERTIES

JChem

• Acid pKa: 15.921743
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): 1.061022
• LogD (pH = 7.4): 2.7268825
• Log P: 3.1244078
• Molar Refractivity: 93.8463 cm^3
• Polarizability: 35.33519 Å^3
• Polar Surface Area: 26.71 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 3
• H Donor: 1
• Log P: 3.78
• LOG S: -2.28
• Polar Surface Area: 26.71 Å^2
• Rotatable Bonds: 6