2-(4-benzylpiperazin-1-yl)-N-[2-(dimethylamino)quinolin-4-yl]acetamide; bis(oxalic acid)

• ChemBase ID: 183110
• Molecular Formular: C28H33N5O9
• Molecular Mass: 583.58972
• Monoisotopic Mass: 583.22782766
• SMILES: c1(nc2c(c(c1)NC(=O)CN1CCN(Cc3ccccc3)CC1)cccc2)N(C)C.C(=O)(C(=O)O)O.C(=O)(C(=O)O)O
• Canonical SMILES: OC(=O)C(=O)O.OC(=O)C(=O)O.O=C(Nc1cc(nc2c1cccc2)N(C)C)CN1CCN(CC1)Cc1ccccc1
• InChI: InChI=1S/C24H29N5O.2C2H2O4/c1-27(2)23-16-22(20-10-6-7-11-21(20)25-23)26-24(30)18-29-14-12-28(13-15-29)17-19-8-4-3-5-9-19;2*3-1(4)2(5)6/h3-11,16H,12-15,17-18H2,1-2H3,(H,25,26,30);2*(H,3,4)(H,5,6)
• InChIKey: BDECTIKGZFEIBD-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-(4-benzylpiperazin-1-yl)-N-[2-(dimethylamino)quinolin-4-yl]acetamide; bis(oxalic acid)
• IUPAC Traditional name: 2-(4-benzylpiperazin-1-yl)-N-[2-(dimethylamino)quinolin-4-yl]acetamide; bis(oxalic acid)

Database IDs

• PubChem SID: 164239020
• PubChem CID: 45927930

CALCULATED PROPERTIES

• Acid pKa: 12.528391
• H Acceptors: 5
• H Donor: 1
• LogD (pH = 5.5): 0.46992898
• LogD (pH = 7.4): 3.0353224
• Log P: 3.5342035
• Molar Refractivity: 123.6761 cm^3
• Polarizability: 47.816494 Å^3
• Polar Surface Area: 51.71 Å^2
• Rotatable Bonds: 8
• Lipinski's Rule of Five: false

PROPERTIES

Product Information

• Salt Data: 2 C2H2O4
• Classification: Rare Derivatives of Natural Compounds