1-[2-(2-methoxyethyl)piperidin-1-yl]-2-(pyridin-2-yl)ethan-1-one

• ChemBase ID: 627811
• Molecular Formular: C15H22N2O2
• Molecular Mass: 262.34738
• Monoisotopic Mass: 262.16812795
• SMILES: C(=O)(N1C(CCOC)CCCC1)Cc1ncccc1
• Canonical SMILES: COCCC1CCCCN1C(=O)Cc1ccccn1
• InChI: InChI=1S/C15H22N2O2/c1-19-11-8-14-7-3-5-10-17(14)15(18)12-13-6-2-4-9-16-13/h2,4,6,9,14H,3,5,7-8,10-12H2,1H3
• InChIKey: LXWNAEISONRENO-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-[2-(2-methoxyethyl)piperidin-1-yl]-2-(pyridin-2-yl)ethan-1-one
• IUPAC Traditional name: 1-[2-(2-methoxyethyl)piperidin-1-yl]-2-(pyridin-2-yl)ethanone
• Synonyms: 2-{2-[2-(2-methoxyethyl)piperidin-1-yl]-2-oxoethyl}pyridine

CALCULATED PROPERTIES

JChem

• Polarizability: 29.013851 Å^3
• Polar Surface Area: 42.43 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true
• H Acceptors: 3
• H Donor: 0
• LogD (pH = 5.5): 1.3154638
• LogD (pH = 7.4): 1.3423444
• Log P: 1.3426989
• Molar Refractivity: 74.1734 cm^3

供应商提供(Chembridge)

• Polar Surface Area: 42.43 Å^2
• Rotatable Bonds: 5
• H Acceptors: 3
• H Donor: 0
• Log P: 0.9
• LOG S: -0.58