4-[(2-methylpiperazin-1-yl)methyl]-N-(1-oxo-2,3-dihydro-1H-inden-5-yl)benzamide

• ChemBase ID: 641794
• Molecular Formular: C22H25N3O2
• Molecular Mass: 363.4528
• Monoisotopic Mass: 363.19467706
• SMILES: N1(Cc2ccc(C(=O)Nc3cc4c(C(=O)CC4)cc3)cc2)C(CNCC1)C
• Canonical SMILES: CC1CNCCN1Cc1ccc(cc1)C(=O)Nc1ccc2c(c1)CCC2=O
• InChI: InChI=1S/C22H25N3O2/c1-15-13-23-10-11-25(15)14-16-2-4-17(5-3-16)22(27)24-19-7-8-20-18(12-19)6-9-21(20)26/h2-5,7-8,12,15,23H,6,9-11,13-14H2,1H3,(H,24,27)
• InChIKey: ZSUATDMFNZNKMR-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 4-[(2-methylpiperazin-1-yl)methyl]-N-(1-oxo-2,3-dihydro-1H-inden-5-yl)benzamide
• IUPAC Traditional name: 4-[(2-methylpiperazin-1-yl)methyl]-N-(1-oxo-2,3-dihydroinden-5-yl)benzamide
• Synonyms: 4-[(2-methylpiperazin-1-yl)methyl]-N-(1-oxo-2,3-dihydro-1H-inden-5-yl)benzamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 13.5655
• H Acceptors: 4
• H Donor: 2
• LogD (pH = 5.5): -0.4933539
• LogD (pH = 7.4): 0.7706198
• Log P: 2.7504842
• Molar Refractivity: 108.9761 cm^3
• Polarizability: 41.155327 Å^3
• Polar Surface Area: 61.44 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 2
• Log P: 2.94
• LOG S: -4.37
• Polar Surface Area: 61.44 Å^2
• Rotatable Bonds: 4