2-(dimethylamino)-N-[2-(4-ethylpiperazin-1-yl)-2-methylpropyl]-2-(2-methylphenyl)acetamide

• ChemBase ID: 686653
• Molecular Formular: C21H36N4O
• Molecular Mass: 360.53674
• Monoisotopic Mass: 360.28891179
• SMILES: N1(C(CNC(=O)C(c2c(C)cccc2)N(C)C)(C)C)CCN(CC1)CC
• Canonical SMILES: CCN1CCN(CC1)C(CNC(=O)C(c1ccccc1C)N(C)C)(C)C
• InChI: InChI=1S/C21H36N4O/c1-7-24-12-14-25(15-13-24)21(3,4)16-22-20(26)19(23(5)6)18-11-9-8-10-17(18)2/h8-11,19H,7,12-16H2,1-6H3,(H,22,26)
• InChIKey: NMKGVNDJTFUBMM-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-(dimethylamino)-N-[2-(4-ethylpiperazin-1-yl)-2-methylpropyl]-2-(2-methylphenyl)acetamide
• IUPAC Traditional name: 2-(dimethylamino)-N-[2-(4-ethylpiperazin-1-yl)-2-methylpropyl]-2-(2-methylphenyl)acetamide
• Synonyms: 2-(dimethylamino)-N-[2-(4-ethyl-1-piperazinyl)-2-methylpropyl]-2-(2-methylphenyl)acetamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 15.8576565
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): -2.2538035
• LogD (pH = 7.4): 1.069758
• Log P: 2.4544609
• Molar Refractivity: 110.0655 cm^3
• Polarizability: 42.95389 Å^3
• Polar Surface Area: 38.82 Å^2
• Rotatable Bonds: 7
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 1
• Log P: 1.93
• LOG S: -3.48
• Polar Surface Area: 38.82 Å^2
• Rotatable Bonds: 7