4-(1H-indole-6-carbonyl)-1-(2-methylphenyl)piperazin-2-one

• ChemBase ID: 694496
• Molecular Formular: C20H19N3O2
• Molecular Mass: 333.38376
• Monoisotopic Mass: 333.14772686
• SMILES: N1(C(=O)CN(C(=O)c2cc3[nH]ccc3cc2)CC1)c1c(C)cccc1
• Canonical SMILES: O=C1CN(CCN1c1ccccc1C)C(=O)c1ccc2c(c1)[nH]cc2
• InChI: InChI=1S/C20H19N3O2/c1-14-4-2-3-5-18(14)23-11-10-22(13-19(23)24)20(25)16-7-6-15-8-9-21-17(15)12-16/h2-9,12,21H,10-11,13H2,1H3
• InChIKey: XSDUSQDHKYZNKD-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

CALCULATED PROPERTIES

JChem

• Acid pKa: 14.220347
• H Acceptors: 2
• H Donor: 1
• LogD (pH = 5.5): 2.4882479
• LogD (pH = 7.4): 2.4882479
• Log P: 2.4882479
• Molar Refractivity: 96.5663 cm^3
• Polarizability: 37.565212 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: 1.55
• LOG S: -2.96
• Polar Surface Area: 56.41 Å^2
• Rotatable Bonds: 2