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

• ChemBase ID: 710411
• Molecular Formular: C18H22N4O2S
• Molecular Mass: 358.45788
• Monoisotopic Mass: 358.14634696
• SMILES: c12c(CN3CC(N(Cc4cscc4)CC3)CCO)cccc1non2
• Canonical SMILES: OCCC1CN(CCN1Cc1cscc1)Cc1cccc2c1non2
• InChI: InChI=1S/C18H22N4O2S/c23-8-4-16-12-21(6-7-22(16)10-14-5-9-25-13-14)11-15-2-1-3-17-18(15)20-24-19-17/h1-3,5,9,13,16,23H,4,6-8,10-12H2
• InChIKey: OKLGJJLBSRSBPP-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

CALCULATED PROPERTIES

JChem

• Acid pKa: 15.921743
• H Acceptors: 5
• H Donor: 1
• LogD (pH = 5.5): -0.56865263
• LogD (pH = 7.4): 1.2058767
• Log P: 2.0463247
• Molar Refractivity: 99.2739 cm^3
• Polarizability: 38.88447 Å^3
• Polar Surface Area: 65.63 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 6
• H Donor: 1
• Log P: 3.04
• LOG S: -1.04
• Polar Surface Area: 65.63 Å^2
• Rotatable Bonds: 6