(2H-1,3-benzodioxol-5-ylmethyl)bis(pyridin-3-ylmethyl)amine

• ChemBase ID: 602428
• Molecular Formular: C20H19N3O2
• Molecular Mass: 333.38376
• Monoisotopic Mass: 333.14772686
• SMILES: N(Cc1cnccc1)(Cc1cnccc1)Cc1cc2c(OCO2)cc1
• Canonical SMILES: c1ccc(cn1)CN(Cc1cccnc1)Cc1ccc2c(c1)OCO2
• InChI: InChI=1S/C20H19N3O2/c1-3-17(10-21-7-1)13-23(14-18-4-2-8-22-11-18)12-16-5-6-19-20(9-16)25-15-24-19/h1-11H,12-15H2
• InChIKey: GNTLVVZKHFZHJH-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (2H-1,3-benzodioxol-5-ylmethyl)bis(pyridin-3-ylmethyl)amine
• IUPAC Traditional name: (2H-1,3-benzodioxol-5-ylmethyl)bis(pyridin-3-ylmethyl)amine
• Synonyms: (1,3-benzodioxol-5-ylmethyl)bis(pyridin-3-ylmethyl)amine

CALCULATED PROPERTIES

JChem

• H Acceptors: 5
• H Donor: 0
• LogD (pH = 5.5): 0.9607916
• LogD (pH = 7.4): 2.3803825
• Log P: 2.5514774
• Molar Refractivity: 95.279 cm^3
• Polarizability: 37.227177 Å^3
• Polar Surface Area: 47.48 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 5
• H Donor: 0
• Log P: 1.98
• LOG S: -1.02
• Polar Surface Area: 47.48 Å^2
• Rotatable Bonds: 6