2-(4-butyl-2,3-dioxopiperazin-1-yl)-N-methyl-N-[(1-methyl-1H-imidazol-2-yl)methyl]-2-phenylacetamide

• ChemBase ID: 584260
• Molecular Formular: C22H29N5O3
• Molecular Mass: 411.49736
• Monoisotopic Mass: 411.22703981
• SMILES: N1(C(=O)C(=O)N(CC1)CCCC)C(C(=O)N(Cc1n(ccn1)C)C)c1ccccc1
• Canonical SMILES: CCCCN1CCN(C(=O)C1=O)C(C(=O)N(Cc1nccn1C)C)c1ccccc1
• InChI: InChI=1S/C22H29N5O3/c1-4-5-12-26-14-15-27(22(30)21(26)29)19(17-9-7-6-8-10-17)20(28)25(3)16-18-23-11-13-24(18)2/h6-11,13,19H,4-5,12,14-16H2,1-3H3
• InChIKey: BNHFBZZPPSVPFY-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-(4-butyl-2,3-dioxopiperazin-1-yl)-N-methyl-N-[(1-methyl-1H-imidazol-2-yl)methyl]-2-phenylacetamide
• IUPAC Traditional name: 2-(4-butyl-2,3-dioxopiperazin-1-yl)-N-methyl-N-[(1-methylimidazol-2-yl)methyl]-2-phenylacetamide
• Synonyms: 2-(4-butyl-2,3-dioxopiperazin-1-yl)-N-methyl-N-[(1-methyl-1H-imidazol-2-yl)methyl]-2-phenylacetamide

CALCULATED PROPERTIES

JChem

• H Acceptors: 4
• H Donor: 0
• LogD (pH = 5.5): 0.57825685
• LogD (pH = 7.4): 1.1094291
• Log P: 1.1271094
• Molar Refractivity: 113.4236 cm^3
• Polarizability: 43.508026 Å^3
• Polar Surface Area: 78.75 Å^2
• Rotatable Bonds: 8
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 0
• Log P: 0.77
• LOG S: -4.21
• Polar Surface Area: 78.75 Å^2
• Rotatable Bonds: 8