1-(2-chlorophenyl)-4-[2-(1H-indol-1-yl)acetyl]-5-methylpiperazin-2-one

• ChemBase ID: 703451
• Molecular Formular: C21H20ClN3O2
• Molecular Mass: 381.8554
• Monoisotopic Mass: 381.12440458
• SMILES: N1(C(=O)CN(C(=O)Cn2ccc3c2cccc3)C(C1)C)c1c(Cl)cccc1
• Canonical SMILES: CC1CN(C(=O)CN1C(=O)Cn1ccc2c1cccc2)c1ccccc1Cl
• InChI: InChI=1S/C21H20ClN3O2/c1-15-12-25(19-9-5-3-7-17(19)22)21(27)14-24(15)20(26)13-23-11-10-16-6-2-4-8-18(16)23/h2-11,15H,12-14H2,1H3
• InChIKey: NOKHFDAECYMTDX-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-(2-chlorophenyl)-4-[2-(1H-indol-1-yl)acetyl]-5-methylpiperazin-2-one
• IUPAC Traditional name: 1-(2-chlorophenyl)-4-[2-(indol-1-yl)acetyl]-5-methylpiperazin-2-one
• Synonyms: 1-(2-chlorophenyl)-4-(1H-indol-1-ylacetyl)-5-methyl-2-piperazinone

CALCULATED PROPERTIES

JChem

• Acid pKa: 15.257736
• H Acceptors: 2
• H Donor: 0
• LogD (pH = 5.5): 3.0395226
• LogD (pH = 7.4): 3.0395226
• Log P: 3.0395226
• Molar Refractivity: 104.4738 cm^3
• Polarizability: 41.56373 Å^3
• Polar Surface Area: 45.55 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 2
• H Donor: 0
• Log P: 4.04
• LOG S: -5.43
• Polar Surface Area: 45.55 Å^2
• Rotatable Bonds: 3