2-(2H-1,3-benzodioxol-5-yl)-5-(pyrrolidin-1-ylmethyl)pyridine

• ChemBase ID: 696851
• Molecular Formular: C17H18N2O2
• Molecular Mass: 282.33702
• Monoisotopic Mass: 282.13682783
• SMILES: n1c(c2cc3c(OCO3)cc2)ccc(CN2CCCC2)c1
• Canonical SMILES: C1CCN(C1)Cc1ccc(nc1)c1ccc2c(c1)OCO2
• InChI: InChI=1S/C17H18N2O2/c1-2-8-19(7-1)11-13-3-5-15(18-10-13)14-4-6-16-17(9-14)21-12-20-16/h3-6,9-10H,1-2,7-8,11-12H2
• InChIKey: LUGNTLWGFCEVPA-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-(2H-1,3-benzodioxol-5-yl)-5-(pyrrolidin-1-ylmethyl)pyridine
• IUPAC Traditional name: 2-(2H-1,3-benzodioxol-5-yl)-5-(pyrrolidin-1-ylmethyl)pyridine
• Synonyms: 2-(1,3-benzodioxol-5-yl)-5-(pyrrolidin-1-ylmethyl)pyridine

CALCULATED PROPERTIES

JChem

• H Acceptors: 4
• H Donor: 0
• LogD (pH = 5.5): -0.4688327
• LogD (pH = 7.4): 1.098196
• Log P: 2.7590768
• Molar Refractivity: 80.5159 cm^3
• Polarizability: 32.865593 Å^3
• Polar Surface Area: 34.59 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 0
• Log P: 2.85
• LOG S: -2.69
• Polar Surface Area: 34.59 Å^2
• Rotatable Bonds: 3