1-{[6-(2H-1,3-benzodioxol-5-yl)pyridin-3-yl]methyl}-4-methylpiperazine

• ChemBase ID: 432836
• Molecular Formular: C18H21N3O2
• Molecular Mass: 311.37824
• Monoisotopic Mass: 311.16337693
• SMILES: n1c(c2cc3c(OCO3)cc2)ccc(CN2CCN(CC2)C)c1
• Canonical SMILES: CN1CCN(CC1)Cc1ccc(nc1)c1ccc2c(c1)OCO2
• InChI: InChI=1S/C18H21N3O2/c1-20-6-8-21(9-7-20)12-14-2-4-16(19-11-14)15-3-5-17-18(10-15)23-13-22-17/h2-5,10-11H,6-9,12-13H2,1H3
• InChIKey: LXSQCJUIZFCYOZ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

CALCULATED PROPERTIES

JChem

• H Acceptors: 5
• H Donor: 0
• LogD (pH = 5.5): -0.4723194
• LogD (pH = 7.4): 1.3025256
• Log P: 2.200399
• Molar Refractivity: 89.025 cm^3
• Polarizability: 36.233425 Å^3
• Polar Surface Area: 37.83 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 5
• H Donor: 0
• Log P: 1.2
• LOG S: -1.49
• Polar Surface Area: 37.83 Å^2
• Rotatable Bonds: 3