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

• ChemBase ID: 693701
• Molecular Formular: C20H23ClN2O
• Molecular Mass: 342.86242
• Monoisotopic Mass: 342.14989105
• SMILES: C(=O)(N1CCN(CC1)C)CC(c1cc(Cl)ccc1)c1ccccc1
• Canonical SMILES: CN1CCN(CC1)C(=O)CC(c1cccc(c1)Cl)c1ccccc1
• InChI: InChI=1S/C20H23ClN2O/c1-22-10-12-23(13-11-22)20(24)15-19(16-6-3-2-4-7-16)17-8-5-9-18(21)14-17/h2-9,14,19H,10-13,15H2,1H3
• InChIKey: DLIHRQFBHYDMOC-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-(3-chlorophenyl)-1-(4-methylpiperazin-1-yl)-3-phenylpropan-1-one
• IUPAC Traditional name: 3-(3-chlorophenyl)-1-(4-methylpiperazin-1-yl)-3-phenylpropan-1-one
• Synonyms: 1-[3-(3-chlorophenyl)-3-phenylpropanoyl]-4-methylpiperazine

CALCULATED PROPERTIES

JChem

• H Acceptors: 2
• H Donor: 0
• LogD (pH = 5.5): 2.0029545
• LogD (pH = 7.4): 3.4051392
• Log P: 3.5679595
• Molar Refractivity: 99.0807 cm^3
• Polarizability: 38.52309 Å^3
• Polar Surface Area: 23.55 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: 4.0
• LOG S: -3.52
• Polar Surface Area: 23.55 Å^2
• Rotatable Bonds: 4