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

• ChemBase ID: 555542
• Molecular Formular: C20H25N3O3
• Molecular Mass: 355.4308
• Monoisotopic Mass: 355.18959168
• SMILES: c1(c(cc2c(c1)OCO2)OC)CN1CCN(Cc2ncccc2C)CC1
• Canonical SMILES: COc1cc2OCOc2cc1CN1CCN(CC1)Cc1ncccc1C
• InChI: InChI=1S/C20H25N3O3/c1-15-4-3-5-21-17(15)13-23-8-6-22(7-9-23)12-16-10-19-20(26-14-25-19)11-18(16)24-2/h3-5,10-11H,6-9,12-14H2,1-2H3
• InChIKey: ZVGAJLQIWZTLBS-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

CALCULATED PROPERTIES

JChem

• H Acceptors: 6
• H Donor: 0
• LogD (pH = 5.5): 0.75341874
• LogD (pH = 7.4): 2.1674826
• Log P: 2.3290184
• Molar Refractivity: 99.8556 cm^3
• Polarizability: 39.135937 Å^3
• Polar Surface Area: 47.06 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: 2.68
• LOG S: -1.77
• Polar Surface Area: 47.06 Å^2
• Rotatable Bonds: 5