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

• ChemBase ID: 342855
• Molecular Formular: C20H26N2O3S
• Molecular Mass: 374.49704
• Monoisotopic Mass: 374.1664137
• SMILES: N1(C(CN(Cc2cc3c(OCCO3)cc2)CC1)CCO)Cc1cscc1
• Canonical SMILES: OCCC1CN(CCN1Cc1cscc1)Cc1ccc2c(c1)OCCO2
• InChI: InChI=1S/C20H26N2O3S/c23-7-3-18-14-21(5-6-22(18)13-17-4-10-26-15-17)12-16-1-2-19-20(11-16)25-9-8-24-19/h1-2,4,10-11,15,18,23H,3,5-9,12-14H2
• InChIKey: YISVGGTYNGOTST-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

CALCULATED PROPERTIES

JChem

• Acid pKa: 15.921743
• H Acceptors: 5
• H Donor: 1
• LogD (pH = 5.5): -0.27597734
• LogD (pH = 7.4): 1.4904068
• Log P: 2.2094345
• Molar Refractivity: 104.1545 cm^3
• Polarizability: 40.551624 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: 3.35
• LOG S: -1.55
• Polar Surface Area: 45.17 Å^2
• Rotatable Bonds: 6