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

• ChemBase编号: 830916
• 分子式: C24H27N5O2
• 平均质量: 417.50348
• 单一同位素质量: 417.21647513
• SMILES: N1(C(C(=O)NCC1)CC(=O)NCc1ncc[nH]1)CC(c1ccccc1)c1ccccc1
• Canonical SMILES: O=C(CC1N(CCNC1=O)CC(c1ccccc1)c1ccccc1)NCc1ncc[nH]1
• InChI: InChI=1S/C24H27N5O2/c30-23(28-16-22-25-11-12-26-22)15-21-24(31)27-13-14-29(21)17-20(18-7-3-1-4-8-18)19-9-5-2-6-10-19/h1-12,20-21H,13-17H2,(H,25,26)(H,27,31)(H,28,30)
• InChIKey: BPTXMQHYNPMMDZ-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 12.561769
• 质子受体: 4
• 质子供体: 3
• LogD (pH = 5.5): -1.048202
• LogD (pH = 7.4): 1.0834678
• Log P: 1.4481277
• 摩尔折射率: 118.8994 cm^3
• 极化性: 46.038284 Å^3
• 极化表面积: 90.12 Å^2
• 可自由旋转的化学键: 8
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 3
• Log P: 2.46
• LOG S: -2.75
• 极化表面积: 90.12 Å^2
• 可自由旋转的化学键: 8