2-(4-butyl-2,3-dioxopiperazin-1-yl)-N-cyclohexyl-2-phenylacetamide

• ChemBase ID: 430156
• Molecular Formular: C22H31N3O3
• Molecular Mass: 385.49984
• Monoisotopic Mass: 385.23654187
• SMILES: N1(C(=O)C(=O)N(CC1)CCCC)C(C(=O)NC1CCCCC1)c1ccccc1
• Canonical SMILES: CCCCN1CCN(C(=O)C1=O)C(c1ccccc1)C(=O)NC1CCCCC1
• InChI: InChI=1S/C22H31N3O3/c1-2-3-14-24-15-16-25(22(28)21(24)27)19(17-10-6-4-7-11-17)20(26)23-18-12-8-5-9-13-18/h4,6-7,10-11,18-19H,2-3,5,8-9,12-16H2,1H3,(H,23,26)
• InChIKey: IGOIZPIZLMGNJY-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-(4-butyl-2,3-dioxopiperazin-1-yl)-N-cyclohexyl-2-phenylacetamide
• IUPAC Traditional name: 2-(4-butyl-2,3-dioxopiperazin-1-yl)-N-cyclohexyl-2-phenylacetamide
• Synonyms: 2-(4-butyl-2,3-dioxopiperazin-1-yl)-N-cyclohexyl-2-phenylacetamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 15.239551
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): 2.7998583
• LogD (pH = 7.4): 2.7998583
• Log P: 2.7998583
• Molar Refractivity: 107.75 cm^3
• Polarizability: 41.962265 Å^3
• Polar Surface Area: 69.72 Å^2
• Rotatable Bonds: 7
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 3
• H Donor: 1
• Log P: 2.22
• LOG S: -5.51
• Polar Surface Area: 69.72 Å^2
• Rotatable Bonds: 7