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

• ChemBase ID: 499813
• Molecular Formular: C23H33N3O3
• Molecular Mass: 399.52642
• Monoisotopic Mass: 399.25219193
• SMILES: N1(C(=O)C(=O)N(CC1)CCCC)C(C(=O)NC1CCCCCC1)c1ccccc1
• Canonical SMILES: CCCCN1CCN(C(=O)C1=O)C(c1ccccc1)C(=O)NC1CCCCCC1
• InChI: InChI=1S/C23H33N3O3/c1-2-3-15-25-16-17-26(23(29)22(25)28)20(18-11-7-6-8-12-18)21(27)24-19-13-9-4-5-10-14-19/h6-8,11-12,19-20H,2-5,9-10,13-17H2,1H3,(H,24,27)
• InChIKey: JNNYOVFTXUXDJS-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

CALCULATED PROPERTIES

JChem

• Acid pKa: 15.276897
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): 3.244427
• LogD (pH = 7.4): 3.244427
• Log P: 3.244427
• Molar Refractivity: 112.351 cm^3
• Polarizability: 43.80174 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: 2.78
• LOG S: -6.03
• Polar Surface Area: 69.72 Å^2
• Rotatable Bonds: 7