2-(4-butyl-2,3-dioxopiperazin-1-yl)-N-methyl-2-phenyl-N-(pyridin-2-ylmethyl)acetamide

• ChemBase ID: 598929
• Molecular Formular: C23H28N4O3
• Molecular Mass: 408.49342
• Monoisotopic Mass: 408.21614078
• SMILES: N1(C(=O)C(=O)N(CC1)CCCC)C(C(=O)N(Cc1ncccc1)C)c1ccccc1
• Canonical SMILES: CCCCN1CCN(C(=O)C1=O)C(C(=O)N(Cc1ccccn1)C)c1ccccc1
• InChI: InChI=1S/C23H28N4O3/c1-3-4-14-26-15-16-27(23(30)22(26)29)20(18-10-6-5-7-11-18)21(28)25(2)17-19-12-8-9-13-24-19/h5-13,20H,3-4,14-17H2,1-2H3
• InChIKey: KQDIXSGALSQOCO-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-(4-butyl-2,3-dioxopiperazin-1-yl)-N-methyl-2-phenyl-N-(pyridin-2-ylmethyl)acetamide
• IUPAC Traditional name: 2-(4-butyl-2,3-dioxopiperazin-1-yl)-N-methyl-2-phenyl-N-(pyridin-2-ylmethyl)acetamide
• Synonyms: 2-(4-butyl-2,3-dioxopiperazin-1-yl)-N-methyl-2-phenyl-N-(pyridin-2-ylmethyl)acetamide

CALCULATED PROPERTIES

JChem

• Molar Refractivity: 113.566 cm^3
• Polarizability: 44.017944 Å^3
• Polar Surface Area: 73.82 Å^2
• Rotatable Bonds: 8
• Lipinski's Rule of Five: true
• H Acceptors: 4
• H Donor: 0
• LogD (pH = 5.5): 1.7948381
• LogD (pH = 7.4): 1.8123087
• Log P: 1.8125364

供应商提供(Chembridge)

• Polar Surface Area: 73.82 Å^2
• Rotatable Bonds: 8
• H Acceptors: 4
• H Donor: 0
• Log P: 0.99
• LOG S: -3.06