4-({1-[(6-methoxy-2H-1,3-benzodioxol-5-yl)methyl]piperidin-2-yl}methyl)morpholine

• ChemBase ID: 825051
• Molecular Formular: C19H28N2O4
• Molecular Mass: 348.43662
• Monoisotopic Mass: 348.20490739
• SMILES: N1(Cc2c(cc3c(c2)OCO3)OC)C(CN2CCOCC2)CCCC1
• Canonical SMILES: COc1cc2OCOc2cc1CN1CCCCC1CN1CCOCC1
• InChI: InChI=1S/C19H28N2O4/c1-22-17-11-19-18(24-14-25-19)10-15(17)12-21-5-3-2-4-16(21)13-20-6-8-23-9-7-20/h10-11,16H,2-9,12-14H2,1H3
• InChIKey: SDWNGKCYJKDASB-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 4-({1-[(6-methoxy-2H-1,3-benzodioxol-5-yl)methyl]piperidin-2-yl}methyl)morpholine
• IUPAC Traditional name: 4-({1-[(6-methoxy-2H-1,3-benzodioxol-5-yl)methyl]piperidin-2-yl}methyl)morpholine
• Synonyms: 4-({1-[(6-methoxy-1,3-benzodioxol-5-yl)methyl]piperidin-2-yl}methyl)morpholine

CALCULATED PROPERTIES

JChem

• H Acceptors: 6
• H Donor: 0
• LogD (pH = 5.5): -0.5944813
• LogD (pH = 7.4): 1.2028595
• Log P: 2.090482
• Molar Refractivity: 95.7366 cm^3
• Polarizability: 37.855423 Å^3
• Polar Surface Area: 43.4 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 6
• H Donor: 0
• Log P: 2.82
• LOG S: -3.14
• Polar Surface Area: 43.4 Å^2
• Rotatable Bonds: 5