2-[1-(2,2-diphenylethyl)-3-oxopiperazin-2-yl]-N-[2-(4-methyl-1H-imidazol-2-yl)ethyl]acetamide

• ChemBase编号: 496396
• 分子式: C26H31N5O2
• 平均质量: 445.55664
• 单一同位素质量: 445.24777526
• SMILES: N1(C(C(=O)NCC1)CC(=O)NCCc1nc(c[nH]1)C)CC(c1ccccc1)c1ccccc1
• Canonical SMILES: O=C(CC1N(CCNC1=O)CC(c1ccccc1)c1ccccc1)NCCc1[nH]cc(n1)C
• InChI: InChI=1S/C26H31N5O2/c1-19-17-29-24(30-19)12-13-27-25(32)16-23-26(33)28-14-15-31(23)18-22(20-8-4-2-5-9-20)21-10-6-3-7-11-21/h2-11,17,22-23H,12-16,18H2,1H3,(H,27,32)(H,28,33)(H,29,30)
• InChIKey: NFBMBDHBEYVPMQ-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-[1-(2,2-diphenylethyl)-3-oxopiperazin-2-yl]-N-[2-(4-methyl-1H-imidazol-2-yl)ethyl]acetamide
• IUPAC传统名: 2-[1-(2,2-diphenylethyl)-3-oxopiperazin-2-yl]-N-[2-(4-methyl-1H-imidazol-2-yl)ethyl]acetamide
• 别名: 2-[1-(2,2-diphenylethyl)-3-oxo-2-piperazinyl]-N-[2-(4-methyl-1H-imidazol-2-yl)ethyl]acetamide

理论计算性质

JChem

• Acid pKa: 13.932985
• 质子受体: 4
• 质子供体: 3
• LogD (pH = 5.5): -1.0060111
• LogD (pH = 7.4): 1.4374193
• Log P: 1.8165107
• 摩尔折射率: 128.1903 cm^3
• 极化性: 49.647434 Å^3
• 极化表面积: 90.12 Å^2
• 可自由旋转的化学键: 9
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 3
• Log P: 2.67
• LOG S: -3.12
• 极化表面积: 90.12 Å^2
• 可自由旋转的化学键: 9