1-[(6-methoxy-2H-1,3-benzodioxol-5-yl)methyl]-4-(oxan-4-yl)piperazine

• ChemBase ID: 704447
• Molecular Formular: C18H26N2O4
• Molecular Mass: 334.41004
• Monoisotopic Mass: 334.18925732
• SMILES: c1(c(cc2c(c1)OCO2)OC)CN1CCN(C2CCOCC2)CC1
• Canonical SMILES: COc1cc2OCOc2cc1CN1CCN(CC1)C1CCOCC1
• InChI: InChI=1S/C18H26N2O4/c1-21-16-11-18-17(23-13-24-18)10-14(16)12-19-4-6-20(7-5-19)15-2-8-22-9-3-15/h10-11,15H,2-9,12-13H2,1H3
• InChIKey: MKULUGAMVSLRJF-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-[(6-methoxy-2H-1,3-benzodioxol-5-yl)methyl]-4-(oxan-4-yl)piperazine
• IUPAC Traditional name: 1-[(6-methoxy-2H-1,3-benzodioxol-5-yl)methyl]-4-(oxan-4-yl)piperazine
• Synonyms: 1-[(6-methoxy-1,3-benzodioxol-5-yl)methyl]-4-(tetrahydro-2H-pyran-4-yl)piperazine

CALCULATED PROPERTIES

JChem

• H Acceptors: 6
• H Donor: 0
• LogD (pH = 5.5): -1.8750584
• LogD (pH = 7.4): -0.18711196
• Log P: 1.1885104
• Molar Refractivity: 91.3564 cm^3
• Polarizability: 36.016815 Å^3
• Polar Surface Area: 43.4 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 6
• H Donor: 0
• Log P: 2.55
• LOG S: -2.81
• Polar Surface Area: 43.4 Å^2
• Rotatable Bonds: 4