3-(3-chlorophenyl)-1-[4-(2-hydroxyethyl)piperazin-1-yl]-3-phenylpropan-1-one

• ChemBase ID: 567531
• Molecular Formular: C21H25ClN2O2
• Molecular Mass: 372.8884
• Monoisotopic Mass: 372.16045573
• SMILES: C(=O)(N1CCN(CC1)CCO)CC(c1cc(Cl)ccc1)c1ccccc1
• Canonical SMILES: OCCN1CCN(CC1)C(=O)CC(c1cccc(c1)Cl)c1ccccc1
• InChI: InChI=1S/C21H25ClN2O2/c22-19-8-4-7-18(15-19)20(17-5-2-1-3-6-17)16-21(26)24-11-9-23(10-12-24)13-14-25/h1-8,15,20,25H,9-14,16H2
• InChIKey: YEVZLIBQDXDNFK-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-(3-chlorophenyl)-1-[4-(2-hydroxyethyl)piperazin-1-yl]-3-phenylpropan-1-one
• IUPAC Traditional name: 3-(3-chlorophenyl)-1-[4-(2-hydroxyethyl)piperazin-1-yl]-3-phenylpropan-1-one
• Synonyms: 2-{4-[3-(3-chlorophenyl)-3-phenylpropanoyl]-1-piperazinyl}ethanol

CALCULATED PROPERTIES

JChem

• Acid pKa: 15.593097
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): 1.4818528
• LogD (pH = 7.4): 2.7629144
• Log P: 2.8778577
• Molar Refractivity: 105.373 cm^3
• Polarizability: 40.979053 Å^3
• Polar Surface Area: 43.78 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: 3.42
• LOG S: -3.49
• Polar Surface Area: 43.78 Å^2
• Rotatable Bonds: 6