4-(1-ethyl-1H-indole-5-carbonyl)-1-(4-methylphenyl)piperazin-2-one

• ChemBase ID: 564698
• Molecular Formular: C22H23N3O2
• Molecular Mass: 361.43692
• Monoisotopic Mass: 361.17902699
• SMILES: N1(C(=O)c2cc3c(n(cc3)CC)cc2)CC(=O)N(CC1)c1ccc(cc1)C
• Canonical SMILES: CCn1ccc2c1ccc(c2)C(=O)N1CCN(C(=O)C1)c1ccc(cc1)C
• InChI: InChI=1S/C22H23N3O2/c1-3-23-11-10-17-14-18(6-9-20(17)23)22(27)24-12-13-25(21(26)15-24)19-7-4-16(2)5-8-19/h4-11,14H,3,12-13,15H2,1-2H3
• InChIKey: VQOUJSPVVVFDBF-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 4-(1-ethyl-1H-indole-5-carbonyl)-1-(4-methylphenyl)piperazin-2-one
• IUPAC Traditional name: 4-(1-ethylindole-5-carbonyl)-1-(4-methylphenyl)piperazin-2-one
• Synonyms: 4-[(1-ethyl-1H-indol-5-yl)carbonyl]-1-(4-methylphenyl)-2-piperazinone

CALCULATED PROPERTIES

JChem

• Acid pKa: 14.294955
• H Acceptors: 2
• H Donor: 0
• LogD (pH = 5.5): 3.068732
• LogD (pH = 7.4): 3.068732
• Log P: 3.068732
• Molar Refractivity: 106.2116 cm^3
• Polarizability: 41.168095 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: 2.47
• LOG S: -3.94
• Polar Surface Area: 45.55 Å^2
• Rotatable Bonds: 3