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

• ChemBase ID: 695598
• Molecular Formular: C22H26N2O2S
• Molecular Mass: 382.51904
• Monoisotopic Mass: 382.17149908
• SMILES: N1(C(CN(Cc2cc(c3occc3)ccc2)CC1)CCO)Cc1cscc1
• Canonical SMILES: OCCC1CN(CCN1Cc1ccsc1)Cc1cccc(c1)c1ccco1
• InChI: InChI=1S/C22H26N2O2S/c25-10-6-21-16-23(8-9-24(21)15-19-7-12-27-17-19)14-18-3-1-4-20(13-18)22-5-2-11-26-22/h1-5,7,11-13,17,21,25H,6,8-10,14-16H2
• InChIKey: RWTUMMZKIFWLHV-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

CALCULATED PROPERTIES

供应商提供(Chembridge)

• Polar Surface Area: 39.85 Å^2
• Rotatable Bonds: 7
• H Acceptors: 4
• H Donor: 1
• Log P: 4.7
• LOG S: -2.5

JChem

• Rotatable Bonds: 7
• Lipinski's Rule of Five: true
• Acid pKa: 15.921743
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): 0.7630991
• LogD (pH = 7.4): 2.5378737
• Log P: 3.403774
• Molar Refractivity: 110.7242 cm^3
• Polarizability: 44.07549 Å^3
• Polar Surface Area: 39.85 Å^2