1-(3-{[2-(2-methoxyethyl)piperidin-1-yl]methyl}phenyl)ethan-1-one

• ChemBase ID: 677111
• Molecular Formular: C17H25NO2
• Molecular Mass: 275.3859
• Monoisotopic Mass: 275.18852905
• SMILES: N1(Cc2cc(C(=O)C)ccc2)C(CCOC)CCCC1
• Canonical SMILES: COCCC1CCCCN1Cc1cccc(c1)C(=O)C
• InChI: InChI=1S/C17H25NO2/c1-14(19)16-7-5-6-15(12-16)13-18-10-4-3-8-17(18)9-11-20-2/h5-7,12,17H,3-4,8-11,13H2,1-2H3
• InChIKey: DFCPYWMAOQXQMA-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-(3-{[2-(2-methoxyethyl)piperidin-1-yl]methyl}phenyl)ethan-1-one
• IUPAC Traditional name: 1-(3-{[2-(2-methoxyethyl)piperidin-1-yl]methyl}phenyl)ethanone
• Synonyms: 1-(3-{[2-(2-methoxyethyl)piperidin-1-yl]methyl}phenyl)ethanone

CALCULATED PROPERTIES

JChem

• Acid pKa: 16.06051
• H Acceptors: 3
• H Donor: 0
• LogD (pH = 5.5): -0.43713647
• LogD (pH = 7.4): 1.3220284
• Log P: 2.3954074
• Molar Refractivity: 82.7246 cm^3
• Polarizability: 32.131092 Å^3
• Polar Surface Area: 29.54 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 3
• H Donor: 0
• Log P: 2.81
• LOG S: -2.6
• Polar Surface Area: 29.54 Å^2
• Rotatable Bonds: 6