2-({[1-(2,3-dihydro-1,4-benzodioxin-6-ylmethyl)piperidin-3-yl]oxy}methyl)pyridine

• ChemBase ID: 606894
• Molecular Formular: C20H24N2O3
• Molecular Mass: 340.41616
• Monoisotopic Mass: 340.17869264
• SMILES: N1(Cc2cc3c(OCCO3)cc2)CC(OCc2ncccc2)CCC1
• Canonical SMILES: C1CN(CC(C1)OCc1ccccn1)Cc1ccc2c(c1)OCCO2
• InChI: InChI=1S/C20H24N2O3/c1-2-8-21-17(4-1)15-25-18-5-3-9-22(14-18)13-16-6-7-19-20(12-16)24-11-10-23-19/h1-2,4,6-8,12,18H,3,5,9-11,13-15H2
• InChIKey: GITKBMAPRDSQAZ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-({[1-(2,3-dihydro-1,4-benzodioxin-6-ylmethyl)piperidin-3-yl]oxy}methyl)pyridine
• IUPAC Traditional name: 2-({[1-(2,3-dihydro-1,4-benzodioxin-6-ylmethyl)piperidin-3-yl]oxy}methyl)pyridine
• Synonyms: 2-({[1-(2,3-dihydro-1,4-benzodioxin-6-ylmethyl)-3-piperidinyl]oxy}methyl)pyridine

CALCULATED PROPERTIES

JChem

• Polarizability: 37.703445 Å^3
• Polar Surface Area: 43.82 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true
• H Acceptors: 5
• H Donor: 0
• LogD (pH = 5.5): 0.09792324
• LogD (pH = 7.4): 1.8454608
• Log P: 2.4346368
• Molar Refractivity: 95.7463 cm^3

供应商提供(Chembridge)

• Polar Surface Area: 43.82 Å^2
• Rotatable Bonds: 5
• H Acceptors: 5
• H Donor: 0
• Log P: 2.14
• LOG S: -1.2