1-(4-acetylpiperazin-1-yl)-3-(3-chlorophenyl)-3-phenylpropan-1-one

• ChemBase ID: 578382
• Molecular Formular: C21H23ClN2O2
• Molecular Mass: 370.87252
• Monoisotopic Mass: 370.14480567
• SMILES: C(=O)(N1CCN(C(=O)C)CC1)CC(c1cc(Cl)ccc1)c1ccccc1
• Canonical SMILES: Clc1cccc(c1)C(c1ccccc1)CC(=O)N1CCN(CC1)C(=O)C
• InChI: InChI=1S/C21H23ClN2O2/c1-16(25)23-10-12-24(13-11-23)21(26)15-20(17-6-3-2-4-7-17)18-8-5-9-19(22)14-18/h2-9,14,20H,10-13,15H2,1H3
• InChIKey: GZIYIZINRVKCTF-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-(4-acetylpiperazin-1-yl)-3-(3-chlorophenyl)-3-phenylpropan-1-one
• IUPAC Traditional name: 1-(4-acetylpiperazin-1-yl)-3-(3-chlorophenyl)-3-phenylpropan-1-one
• Synonyms: 1-acetyl-4-[3-(3-chlorophenyl)-3-phenylpropanoyl]piperazine

CALCULATED PROPERTIES

JChem

• H Acceptors: 2
• H Donor: 0
• LogD (pH = 5.5): 2.794854
• LogD (pH = 7.4): 2.794854
• Log P: 2.794854
• Molar Refractivity: 103.3519 cm^3
• Polarizability: 40.042614 Å^3
• Polar Surface Area: 40.62 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 2
• H Donor: 0
• Log P: 3.02
• LOG S: -3.58
• Polar Surface Area: 40.62 Å^2
• Rotatable Bonds: 4