ethyl 3-(2-methoxyethyl)-1-(pyridin-3-ylmethyl)piperidine-3-carboxylate

• ChemBase ID: 759891
• Molecular Formular: C17H26N2O3
• Molecular Mass: 306.39994
• Monoisotopic Mass: 306.1943427
• SMILES: C1(C(=O)OCC)(CN(Cc2cnccc2)CCC1)CCOC
• Canonical SMILES: COCCC1(CCCN(C1)Cc1cccnc1)C(=O)OCC
• InChI: InChI=1S/C17H26N2O3/c1-3-22-16(20)17(8-11-21-2)7-5-10-19(14-17)13-15-6-4-9-18-12-15/h4,6,9,12H,3,5,7-8,10-11,13-14H2,1-2H3
• InChIKey: XDJASUNHVDAMDB-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: ethyl 3-(2-methoxyethyl)-1-(pyridin-3-ylmethyl)piperidine-3-carboxylate
• IUPAC Traditional name: ethyl 3-(2-methoxyethyl)-1-(pyridin-3-ylmethyl)piperidine-3-carboxylate
• Synonyms: ethyl 3-(2-methoxyethyl)-1-(3-pyridinylmethyl)-3-piperidinecarboxylate

CALCULATED PROPERTIES

JChem

• H Acceptors: 4
• H Donor: 0
• LogD (pH = 5.5): -1.176383
• LogD (pH = 7.4): 0.58635086
• Log P: 1.6357211
• Molar Refractivity: 85.9713 cm^3
• Polarizability: 33.780155 Å^3
• Polar Surface Area: 51.66 Å^2
• Rotatable Bonds: 8
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 5
• H Donor: 0
• Log P: 2.14
• LOG S: -0.88
• Polar Surface Area: 51.66 Å^2
• Rotatable Bonds: 5