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

• ChemBase ID: 701322
• Molecular Formular: C16H24N2O3
• Molecular Mass: 292.37336
• Monoisotopic Mass: 292.17869264
• SMILES: N1(C(CN(Cc2cc3c(OCCO3)cc2)CC1)CCO)C
• Canonical SMILES: OCCC1CN(CCN1C)Cc1ccc2c(c1)OCCO2
• InChI: InChI=1S/C16H24N2O3/c1-17-5-6-18(12-14(17)4-7-19)11-13-2-3-15-16(10-13)21-9-8-20-15/h2-3,10,14,19H,4-9,11-12H2,1H3
• InChIKey: FNOGQTVPGFMWIB-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

CALCULATED PROPERTIES

JChem

• Acid pKa: 15.921778
• H Acceptors: 5
• H Donor: 1
• LogD (pH = 5.5): -2.0127497
• LogD (pH = 7.4): -0.24060799
• Log P: 0.7045195
• Molar Refractivity: 82.4361 cm^3
• Polarizability: 32.30776 Å^3
• Polar Surface Area: 45.17 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 5
• H Donor: 1
• Log P: 2.01
• LOG S: 0.28
• Polar Surface Area: 45.17 Å^2
• Rotatable Bonds: 4