1-(3,5-dimethylphenyl)-4-(1H-indole-6-carbonyl)piperazin-2-one

• ChemBase ID: 527649
• Molecular Formular: C21H21N3O2
• Molecular Mass: 347.41034
• Monoisotopic Mass: 347.16337693
• SMILES: N1(C(=O)CN(C(=O)c2cc3[nH]ccc3cc2)CC1)c1cc(cc(c1)C)C
• Canonical SMILES: Cc1cc(C)cc(c1)N1CCN(CC1=O)C(=O)c1ccc2c(c1)[nH]cc2
• InChI: InChI=1S/C21H21N3O2/c1-14-9-15(2)11-18(10-14)24-8-7-23(13-20(24)25)21(26)17-4-3-16-5-6-22-19(16)12-17/h3-6,9-12,22H,7-8,13H2,1-2H3
• InChIKey: TZWXVJRQICUZTJ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-(3,5-dimethylphenyl)-4-(1H-indole-6-carbonyl)piperazin-2-one
• IUPAC Traditional name: 1-(3,5-dimethylphenyl)-4-(1H-indole-6-carbonyl)piperazin-2-one
• Synonyms: 1-(3,5-dimethylphenyl)-4-(1H-indol-6-ylcarbonyl)-2-piperazinone

CALCULATED PROPERTIES

JChem

• Acid pKa: 14.221246
• H Acceptors: 2
• H Donor: 1
• LogD (pH = 5.5): 3.0016694
• LogD (pH = 7.4): 3.0016692
• Log P: 3.0016694
• Molar Refractivity: 101.6075 cm^3
• Polarizability: 39.33043 Å^3
• Polar Surface Area: 56.41 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 2
• H Donor: 1
• Log P: 2.01
• LOG S: -3.45
• Polar Surface Area: 56.41 Å^2
• Rotatable Bonds: 2