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

• ChemBase编号: 584552
• 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)NCc1n(ccn1)CC)CC(c1ccccc1)c1ccccc1
• Canonical SMILES: CCn1ccnc1CNC(=O)CC1N(CCNC1=O)CC(c1ccccc1)c1ccccc1
• InChI: InChI=1S/C26H31N5O2/c1-2-30-15-13-27-24(30)18-29-25(32)17-23-26(33)28-14-16-31(23)19-22(20-9-5-3-6-10-20)21-11-7-4-8-12-21/h3-13,15,22-23H,2,14,16-19H2,1H3,(H,28,33)(H,29,32)
• InChIKey: OWUXSMQKGXIGRY-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 13.542488
• 质子受体: 4
• 质子供体: 2
• LogD (pH = 5.5): -0.37725562
• LogD (pH = 7.4): 1.6729609
• Log P: 2.0286117
• 摩尔折射率: 128.5447 cm^3
• 极化性: 49.64119 Å^3
• 极化表面积: 79.26 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: 5
• 质子供体: 2
• Log P: 3.0
• LOG S: -2.99
• 极化表面积: 79.26 Å^2
• 可自由旋转的化学键: 8