ethyl 1-[3-(2H-1,3-benzodioxol-5-yl)-2-methylpropyl]-4-(2-methoxyethyl)piperidine-4-carboxylate

• ChemBase ID: 771792
• Molecular Formular: C22H33NO5
• Molecular Mass: 391.50112
• Monoisotopic Mass: 391.23587316
• SMILES: C1(C(=O)OCC)(CCN(CC(Cc2cc3c(OCO3)cc2)C)CC1)CCOC
• Canonical SMILES: COCCC1(CCN(CC1)CC(Cc1ccc2c(c1)OCO2)C)C(=O)OCC
• InChI: InChI=1S/C22H33NO5/c1-4-26-21(24)22(9-12-25-3)7-10-23(11-8-22)15-17(2)13-18-5-6-19-20(14-18)28-16-27-19/h5-6,14,17H,4,7-13,15-16H2,1-3H3
• InChIKey: SJJSQKIULBTVIE-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: ethyl 1-[3-(2H-1,3-benzodioxol-5-yl)-2-methylpropyl]-4-(2-methoxyethyl)piperidine-4-carboxylate
• IUPAC Traditional name: ethyl 1-[3-(2H-1,3-benzodioxol-5-yl)-2-methylpropyl]-4-(2-methoxyethyl)piperidine-4-carboxylate
• Synonyms: ethyl 1-[3-(1,3-benzodioxol-5-yl)-2-methylpropyl]-4-(2-methoxyethyl)-4-piperidinecarboxylate

CALCULATED PROPERTIES

JChem

• H Acceptors: 5
• H Donor: 0
• LogD (pH = 5.5): 0.21161109
• LogD (pH = 7.4): 1.798987
• Log P: 3.4189222
• Molar Refractivity: 107.8767 cm^3
• Polarizability: 42.599834 Å^3
• Polar Surface Area: 57.23 Å^2
• Rotatable Bonds: 10
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 6
• H Donor: 0
• Log P: 3.33
• LOG S: -2.21
• Polar Surface Area: 57.23 Å^2
• Rotatable Bonds: 7