4-(2,2-dimethylpropyl)-3-(2-oxo-2-{1H,2H,3H,4H,5H-pyrido[4,3-b]indol-2-yl}ethyl)piperazin-2-one

• ChemBase ID: 432032
• Molecular Formular: C22H30N4O2
• Molecular Mass: 382.4992
• Monoisotopic Mass: 382.23687622
• SMILES: c12c([nH]c3c2cccc3)CCN(C(=O)CC2N(CC(C)(C)C)CCNC2=O)C1
• Canonical SMILES: O=C1NCCN(C1CC(=O)N1CCc2c(C1)c1ccccc1[nH]2)CC(C)(C)C
• InChI: InChI=1S/C22H30N4O2/c1-22(2,3)14-26-11-9-23-21(28)19(26)12-20(27)25-10-8-18-16(13-25)15-6-4-5-7-17(15)24-18/h4-7,19,24H,8-14H2,1-3H3,(H,23,28)
• InChIKey: GPWISRDIIFRLED-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 4-(2,2-dimethylpropyl)-3-(2-oxo-2-{1H,2H,3H,4H,5H-pyrido[4,3-b]indol-2-yl}ethyl)piperazin-2-one
• IUPAC Traditional name: 4-(2,2-dimethylpropyl)-3-(2-oxo-2-{1H,3H,4H,5H-pyrido[4,3-b]indol-2-yl}ethyl)piperazin-2-one
• Synonyms: 4-(2,2-dimethylpropyl)-3-[2-oxo-2-(1,3,4,5-tetrahydro-2H-pyrido[4,3-b]indol-2-yl)ethyl]-2-piperazinone

CALCULATED PROPERTIES

JChem

• Acid pKa: 14.340109
• H Acceptors: 3
• H Donor: 2
• LogD (pH = 5.5): -0.026458947
• LogD (pH = 7.4): 1.452145
• Log P: 1.6574504
• Molar Refractivity: 110.1064 cm^3
• Polarizability: 43.7994 Å^3
• Polar Surface Area: 68.44 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 3
• H Donor: 2
• Log P: 3.01
• LOG S: -2.28
• Polar Surface Area: 68.44 Å^2
• Rotatable Bonds: 4