2-(2,4-dichlorophenoxy)-1-(3-propoxypiperidin-1-yl)ethan-1-one

• ChemBase ID: 352851
• Molecular Formular: C16H21Cl2NO3
• Molecular Mass: 346.24884
• Monoisotopic Mass: 345.0898489
• SMILES: N1(C(=O)COc2c(cc(cc2)Cl)Cl)CC(OCCC)CCC1
• Canonical SMILES: CCCOC1CCCN(C1)C(=O)COc1ccc(cc1Cl)Cl
• InChI: InChI=1S/C16H21Cl2NO3/c1-2-8-21-13-4-3-7-19(10-13)16(20)11-22-15-6-5-12(17)9-14(15)18/h5-6,9,13H,2-4,7-8,10-11H2,1H3
• InChIKey: XBCCQNVVKFDJBC-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-(2,4-dichlorophenoxy)-1-(3-propoxypiperidin-1-yl)ethan-1-one
• IUPAC Traditional name: 2-(2,4-dichlorophenoxy)-1-(3-propoxypiperidin-1-yl)ethanone
• Synonyms: 1-[(2,4-dichlorophenoxy)acetyl]-3-propoxypiperidine

CALCULATED PROPERTIES

供应商提供(Chembridge)

• H Acceptors: 3
• H Donor: 0
• Log P: 3.45
• LOG S: -4.67
• Polar Surface Area: 38.77 Å^2
• Rotatable Bonds: 6

JChem

• H Donor: 0
• LogD (pH = 5.5): 3.4399762
• LogD (pH = 7.4): 3.4399762
• Log P: 3.4399762
• Molar Refractivity: 87.3583 cm^3
• Polarizability: 34.40608 Å^3
• Polar Surface Area: 38.77 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: true
• Acid pKa: 16.560331
• H Acceptors: 3