N-(2,2-diphenylethyl)-2-[1-(3-methylbutyl)-3-oxopiperazin-2-yl]acetamide

• ChemBase ID: 313996
• Molecular Formular: C25H33N3O2
• Molecular Mass: 407.54842
• Monoisotopic Mass: 407.25727731
• SMILES: C1(C(=O)NCCN1CCC(C)C)CC(=O)NCC(c1ccccc1)c1ccccc1
• Canonical SMILES: CC(CCN1CCNC(=O)C1CC(=O)NCC(c1ccccc1)c1ccccc1)C
• InChI: InChI=1S/C25H33N3O2/c1-19(2)13-15-28-16-14-26-25(30)23(28)17-24(29)27-18-22(20-9-5-3-6-10-20)21-11-7-4-8-12-21/h3-12,19,22-23H,13-18H2,1-2H3,(H,26,30)(H,27,29)
• InChIKey: PKARUHINDYUYQJ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N-(2,2-diphenylethyl)-2-[1-(3-methylbutyl)-3-oxopiperazin-2-yl]acetamide
• IUPAC Traditional name: N-(2,2-diphenylethyl)-2-[1-(3-methylbutyl)-3-oxopiperazin-2-yl]acetamide
• Synonyms: N-(2,2-diphenylethyl)-2-[1-(3-methylbutyl)-3-oxo-2-piperazinyl]acetamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 14.278331
• H Acceptors: 3
• H Donor: 2
• LogD (pH = 5.5): 1.4281355
• LogD (pH = 7.4): 3.0483239
• Log P: 3.3798764
• Molar Refractivity: 120.4272 cm^3
• Polarizability: 47.088097 Å^3
• Polar Surface Area: 61.44 Å^2
• Rotatable Bonds: 9
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 3
• H Donor: 2
• Log P: 4.76
• LOG S: -3.18
• Polar Surface Area: 61.44 Å^2
• Rotatable Bonds: 8