1-(4-{[2-(2-chlorophenoxy)ethyl]amino}piperidin-1-yl)-2-methylpropan-1-one

• ChemBase ID: 672460
• Molecular Formular: C17H25ClN2O2
• Molecular Mass: 324.8456
• Monoisotopic Mass: 324.16045573
• SMILES: N1(C(=O)C(C)C)CCC(CC1)NCCOc1c(Cl)cccc1
• Canonical SMILES: O=C(N1CCC(CC1)NCCOc1ccccc1Cl)C(C)C
• InChI: InChI=1S/C17H25ClN2O2/c1-13(2)17(21)20-10-7-14(8-11-20)19-9-12-22-16-6-4-3-5-15(16)18/h3-6,13-14,19H,7-12H2,1-2H3
• InChIKey: IDQNMMAUKHDOKI-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-(4-{[2-(2-chlorophenoxy)ethyl]amino}piperidin-1-yl)-2-methylpropan-1-one
• IUPAC Traditional name: 1-(4-{[2-(2-chlorophenoxy)ethyl]amino}piperidin-1-yl)-2-methylpropan-1-one
• Synonyms: N-[2-(2-chlorophenoxy)ethyl]-1-isobutyrylpiperidin-4-amine

CALCULATED PROPERTIES

JChem

• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): -0.6302404
• LogD (pH = 7.4): 0.40921068
• Log P: 2.5524385
• Molar Refractivity: 88.9741 cm^3
• Polarizability: 35.15411 Å^3
• Polar Surface Area: 41.57 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 3
• H Donor: 1
• Log P: 1.69
• LOG S: -3.01
• Polar Surface Area: 41.57 Å^2
• Rotatable Bonds: 6