3-{[(2S,5R)-2,5-dimethylpiperazin-1-yl]methyl}-N-(2-oxo-2,3-dihydro-1H-indol-5-yl)benzamide

• ChemBase ID: 491544
• Molecular Formular: C22H26N4O2
• Molecular Mass: 378.46744
• Monoisotopic Mass: 378.20557609
• SMILES: N1(Cc2cc(C(=O)Nc3cc4c(NC(=O)C4)cc3)ccc2)C[C@H](NC[C@@H]1C)C
• Canonical SMILES: C[C@H]1NC[C@@H](N(C1)Cc1cccc(c1)C(=O)Nc1ccc2c(c1)CC(=O)N2)C
• InChI: InChI=1S/C22H26N4O2/c1-14-12-26(15(2)11-23-14)13-16-4-3-5-17(8-16)22(28)24-19-6-7-20-18(9-19)10-21(27)25-20/h3-9,14-15,23H,10-13H2,1-2H3,(H,24,28)(H,25,27)/t14-,15+/m1/s1
• InChIKey: WJBRAQDQDUCUMA-CABCVRRESA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-{[(2S,5R)-2,5-dimethylpiperazin-1-yl]methyl}-N-(2-oxo-2,3-dihydro-1H-indol-5-yl)benzamide
• IUPAC Traditional name: 3-{[(2S,5R)-2,5-dimethylpiperazin-1-yl]methyl}-N-(2-oxo-1,3-dihydroindol-5-yl)benzamide
• Synonyms: 3-{[(2S,5R)-2,5-dimethylpiperazin-1-yl]methyl}-N-(2-oxo-2,3-dihydro-1H-indol-5-yl)benzamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 13.064619
• H Acceptors: 4
• H Donor: 3
• LogD (pH = 5.5): -0.8049538
• LogD (pH = 7.4): 0.37380835
• Log P: 2.4025536
• Molar Refractivity: 113.2541 cm^3
• Polarizability: 42.293808 Å^3
• Polar Surface Area: 73.47 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 3
• Log P: 1.99
• LOG S: -3.65
• Polar Surface Area: 73.47 Å^2
• Rotatable Bonds: 4