2-(2H-1,3-benzodioxol-5-yl)-1-[4-(pyridin-3-ylmethoxy)piperidin-1-yl]ethan-1-one

• ChemBase ID: 517399
• Molecular Formular: C20H22N2O4
• Molecular Mass: 354.39968
• Monoisotopic Mass: 354.15795719
• SMILES: N1(C(=O)Cc2cc3c(OCO3)cc2)CCC(CC1)OCc1cnccc1
• Canonical SMILES: O=C(N1CCC(CC1)OCc1cccnc1)Cc1ccc2c(c1)OCO2
• InChI: InChI=1S/C20H22N2O4/c23-20(11-15-3-4-18-19(10-15)26-14-25-18)22-8-5-17(6-9-22)24-13-16-2-1-7-21-12-16/h1-4,7,10,12,17H,5-6,8-9,11,13-14H2
• InChIKey: OUOICDGBYAETLE-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-(2H-1,3-benzodioxol-5-yl)-1-[4-(pyridin-3-ylmethoxy)piperidin-1-yl]ethan-1-one
• IUPAC Traditional name: 2-(2H-1,3-benzodioxol-5-yl)-1-[4-(pyridin-3-ylmethoxy)piperidin-1-yl]ethanone
• Synonyms: 3-({[1-(1,3-benzodioxol-5-ylacetyl)-4-piperidinyl]oxy}methyl)pyridine

CALCULATED PROPERTIES

JChem

• H Acceptors: 5
• H Donor: 0
• LogD (pH = 5.5): 1.2824748
• LogD (pH = 7.4): 1.3417985
• Log P: 1.3426238
• Molar Refractivity: 95.6793 cm^3
• Polarizability: 37.396385 Å^3
• Polar Surface Area: 60.89 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 5
• H Donor: 0
• Log P: 2.04
• LOG S: -2.23
• Polar Surface Area: 60.89 Å^2
• Rotatable Bonds: 5