4-(2-ethyl-3-oxopiperazin-1-yl)-4-oxo-N-(2,4,6-trimethylphenyl)butanamide

• ChemBase ID: 828619
• Molecular Formular: C19H27N3O3
• Molecular Mass: 345.43598
• Monoisotopic Mass: 345.20524174
• SMILES: N1(C(C(=O)NCC1)CC)C(=O)CCC(=O)Nc1c(cc(cc1C)C)C
• Canonical SMILES: CCC1C(=O)NCCN1C(=O)CCC(=O)Nc1c(C)cc(cc1C)C
• InChI: InChI=1S/C19H27N3O3/c1-5-15-19(25)20-8-9-22(15)17(24)7-6-16(23)21-18-13(3)10-12(2)11-14(18)4/h10-11,15H,5-9H2,1-4H3,(H,20,25)(H,21,23)
• InChIKey: UJBIVKVUNGSQOW-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 4-(2-ethyl-3-oxopiperazin-1-yl)-4-oxo-N-(2,4,6-trimethylphenyl)butanamide
• IUPAC Traditional name: 4-(2-ethyl-3-oxopiperazin-1-yl)-4-oxo-N-(2,4,6-trimethylphenyl)butanamide
• Synonyms: 4-(2-ethyl-3-oxopiperazin-1-yl)-N-mesityl-4-oxobutanamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 13.862979
• H Acceptors: 3
• H Donor: 2
• LogD (pH = 5.5): 2.030971
• LogD (pH = 7.4): 2.030971
• Log P: 2.030971
• Molar Refractivity: 98.4059 cm^3
• Polarizability: 36.936516 Å^3
• Polar Surface Area: 78.51 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 3
• H Donor: 2
• Log P: 2.15
• LOG S: -3.55
• Polar Surface Area: 78.51 Å^2
• Rotatable Bonds: 5