1-[4-(2-chlorophenoxy)piperidin-1-yl]-2-ethoxyethan-1-one

• ChemBase ID: 502072
• Molecular Formular: C15H20ClNO3
• Molecular Mass: 297.7772
• Monoisotopic Mass: 297.11317119
• SMILES: N1(C(=O)COCC)CCC(Oc2c(Cl)cccc2)CC1
• Canonical SMILES: CCOCC(=O)N1CCC(CC1)Oc1ccccc1Cl
• InChI: InChI=1S/C15H20ClNO3/c1-2-19-11-15(18)17-9-7-12(8-10-17)20-14-6-4-3-5-13(14)16/h3-6,12H,2,7-11H2,1H3
• InChIKey: NNFTXSCGIFGOQT-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-[4-(2-chlorophenoxy)piperidin-1-yl]-2-ethoxyethan-1-one
• IUPAC Traditional name: 1-[4-(2-chlorophenoxy)piperidin-1-yl]-2-ethoxyethanone
• Synonyms: 4-(2-chlorophenoxy)-1-(ethoxyacetyl)piperidine

CALCULATED PROPERTIES

JChem

• Acid pKa: 19.822796
• H Acceptors: 3
• H Donor: 0
• LogD (pH = 5.5): 1.8560061
• LogD (pH = 7.4): 1.8560061
• Log P: 1.8560061
• Molar Refractivity: 78.2503 cm^3
• Polarizability: 30.662785 Å^3
• Polar Surface Area: 38.77 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 3
• H Donor: 0
• Log P: 2.84
• LOG S: -3.8
• Polar Surface Area: 38.77 Å^2
• Rotatable Bonds: 5