2-(2-chlorophenyl)-2-hydroxy-1-{4-[2-oxo-2-(piperidin-1-yl)ethyl]piperazin-1-yl}ethan-1-one

• ChemBase ID: 561585
• Molecular Formular: C19H26ClN3O3
• Molecular Mass: 379.88104
• Monoisotopic Mass: 379.16626939
• SMILES: C(=O)(N1CCN(CC(=O)N2CCCCC2)CC1)C(c1c(Cl)cccc1)O
• Canonical SMILES: O=C(N1CCCCC1)CN1CCN(CC1)C(=O)C(c1ccccc1Cl)O
• InChI: InChI=1S/C19H26ClN3O3/c20-16-7-3-2-6-15(16)18(25)19(26)23-12-10-21(11-13-23)14-17(24)22-8-4-1-5-9-22/h2-3,6-7,18,25H,1,4-5,8-14H2
• InChIKey: PCBQBOXJDVZOJR-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-(2-chlorophenyl)-2-hydroxy-1-{4-[2-oxo-2-(piperidin-1-yl)ethyl]piperazin-1-yl}ethan-1-one
• IUPAC Traditional name: 2-(2-chlorophenyl)-2-hydroxy-1-{4-[2-oxo-2-(piperidin-1-yl)ethyl]piperazin-1-yl}ethanone
• Synonyms: 1-(2-chlorophenyl)-2-oxo-2-{4-[2-oxo-2-(1-piperidinyl)ethyl]-1-piperazinyl}ethanol

CALCULATED PROPERTIES

JChem

• Acid pKa: 12.245437
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): 0.59287304
• LogD (pH = 7.4): 0.94906443
• Log P: 0.95616835
• Molar Refractivity: 101.0165 cm^3
• Polarizability: 39.272915 Å^3
• Polar Surface Area: 64.09 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 1
• Log P: 2.3
• LOG S: -3.93
• Polar Surface Area: 64.09 Å^2
• Rotatable Bonds: 4