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

• ChemBase ID: 545625
• Molecular Formular: C15H22N2O3
• Molecular Mass: 278.34678
• Monoisotopic Mass: 278.16304257
• SMILES: N1(Cc2c3OCOc3ccc2)CC(N(CC1)C)CCO
• Canonical SMILES: OCCC1CN(CCN1C)Cc1cccc2c1OCO2
• InChI: InChI=1S/C15H22N2O3/c1-16-6-7-17(10-13(16)5-8-18)9-12-3-2-4-14-15(12)20-11-19-14/h2-4,13,18H,5-11H2,1H3
• InChIKey: GHAAMKIMGYXQPI-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

CALCULATED PROPERTIES

JChem

• Acid pKa: 15.921778
• H Acceptors: 5
• H Donor: 1
• LogD (pH = 5.5): -1.7946122
• LogD (pH = 7.4): -0.020532079
• Log P: 0.81462044
• Molar Refractivity: 77.2456 cm^3
• Polarizability: 30.465092 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: 1.65
• LOG S: 0.25
• Polar Surface Area: 45.17 Å^2
• Rotatable Bonds: 4