2-(4-{[(2,4-dimethylphenyl)carbamoyl]carbonyl}piperazin-1-yl)-N-ethylacetamide

• ChemBase ID: 331448
• Molecular Formular: C18H26N4O3
• Molecular Mass: 346.42404
• Monoisotopic Mass: 346.20049071
• SMILES: C(=O)(C(=O)N1CCN(CC(=O)NCC)CC1)Nc1c(cc(cc1)C)C
• Canonical SMILES: CCNC(=O)CN1CCN(CC1)C(=O)C(=O)Nc1ccc(cc1C)C
• InChI: InChI=1S/C18H26N4O3/c1-4-19-16(23)12-21-7-9-22(10-8-21)18(25)17(24)20-15-6-5-13(2)11-14(15)3/h5-6,11H,4,7-10,12H2,1-3H3,(H,19,23)(H,20,24)
• InChIKey: CBQKFYFTZOERSQ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-(4-{[(2,4-dimethylphenyl)carbamoyl]carbonyl}piperazin-1-yl)-N-ethylacetamide
• IUPAC Traditional name: 2-(4-{[(2,4-dimethylphenyl)carbamoyl]carbonyl}piperazin-1-yl)-N-ethylacetamide
• Synonyms: N-(2,4-dimethylphenyl)-2-{4-[2-(ethylamino)-2-oxoethyl]piperazin-1-yl}-2-oxoacetamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 11.56692
• H Acceptors: 4
• H Donor: 2
• LogD (pH = 5.5): 0.7789938
• LogD (pH = 7.4): 0.93403584
• Log P: 0.9364469
• Molar Refractivity: 98.0161 cm^3
• Polarizability: 36.70285 Å^3
• Polar Surface Area: 81.75 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 2
• Log P: 1.25
• LOG S: -2.79
• Polar Surface Area: 81.75 Å^2
• Rotatable Bonds: 5