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

• ChemBase ID: 749947
• Molecular Formular: C19H24N2O3S
• Molecular Mass: 360.47046
• Monoisotopic Mass: 360.15076364
• SMILES: N1(C(CN(Cc2c3OCOc3ccc2)CC1)CCO)Cc1cscc1
• Canonical SMILES: OCCC1CN(CCN1Cc1cscc1)Cc1cccc2c1OCO2
• InChI: InChI=1S/C19H24N2O3S/c22-8-4-17-12-20(6-7-21(17)10-15-5-9-25-13-15)11-16-2-1-3-18-19(16)24-14-23-18/h1-3,5,9,13,17,22H,4,6-8,10-12,14H2
• InChIKey: KPDBUAWWBWZLSD-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-[4-(2H-1,3-benzodioxol-4-ylmethyl)-1-(thiophen-3-ylmethyl)piperazin-2-yl]ethan-1-ol
• IUPAC Traditional name: 2-[4-(2H-1,3-benzodioxol-4-ylmethyl)-1-(thiophen-3-ylmethyl)piperazin-2-yl]ethanol
• Synonyms: 2-[4-(1,3-benzodioxol-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): -0.055516545
• LogD (pH = 7.4): 1.695504
• Log P: 2.3195355
• Molar Refractivity: 98.964 cm^3
• Polarizability: 38.70982 Å^3
• Polar Surface Area: 45.17 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 5
• H Donor: 1
• Log P: 2.99
• LOG S: -1.0
• Polar Surface Area: 45.17 Å^2
• Rotatable Bonds: 6