3-[3-(2H-1,3-benzodioxol-5-yl)propyl]pyridine

• ChemBase ID: 537035
• Molecular Formular: C15H15NO2
• Molecular Mass: 241.2851
• Monoisotopic Mass: 241.11027873
• SMILES: c12c(OCO1)ccc(c2)CCCc1cnccc1
• Canonical SMILES: c1ccc(cn1)CCCc1ccc2c(c1)OCO2
• InChI: InChI=1S/C15H15NO2/c1(4-13-5-2-8-16-10-13)3-12-6-7-14-15(9-12)18-11-17-14/h2,5-10H,1,3-4,11H2
• InChIKey: YEHSYHBOUOKLGN-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-[3-(2H-1,3-benzodioxol-5-yl)propyl]pyridine
• IUPAC Traditional name: 3-[3-(2H-1,3-benzodioxol-5-yl)propyl]pyridine
• Synonyms: 3-[3-(1,3-benzodioxol-5-yl)propyl]pyridine

CALCULATED PROPERTIES

JChem

• H Acceptors: 3
• H Donor: 0
• LogD (pH = 5.5): 3.0769286
• LogD (pH = 7.4): 3.3541698
• Log P: 3.359738
• Molar Refractivity: 68.6072 cm^3
• Polarizability: 26.856607 Å^3
• Polar Surface Area: 31.35 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 3
• H Donor: 0
• Log P: 3.45
• LOG S: -2.61
• Polar Surface Area: 31.35 Å^2
• Rotatable Bonds: 4