2-[1-(2,2-diphenylethyl)-3-oxopiperazin-2-yl]-N-(2-hydroxyethyl)-N-methylacetamide

• ChemBase编号: 742874
• 分子式: C23H29N3O3
• 平均质量: 395.49466
• 单一同位素质量: 395.2208918
• SMILES: N1(C(CC(=O)N(CCO)C)C(=O)NCC1)CC(c1ccccc1)c1ccccc1
• Canonical SMILES: OCCN(C(=O)CC1N(CCNC1=O)CC(c1ccccc1)c1ccccc1)C
• InChI: InChI=1S/C23H29N3O3/c1-25(14-15-27)22(28)16-21-23(29)24-12-13-26(21)17-20(18-8-4-2-5-9-18)19-10-6-3-7-11-19/h2-11,20-21,27H,12-17H2,1H3,(H,24,29)
• InChIKey: KIQQQJIRIOMGOB-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-hydroxyethyl)-N-methylacetamide
• IUPAC传统名: 2-[1-(2,2-diphenylethyl)-3-oxopiperazin-2-yl]-N-(2-hydroxyethyl)-N-methylacetamide
• 别名: 2-[1-(2,2-diphenylethyl)-3-oxo-2-piperazinyl]-N-(2-hydroxyethyl)-N-methylacetamide

理论计算性质

JChem

• Acid pKa: 14.322048
• 质子受体: 4
• 质子供体: 2
• LogD (pH = 5.5): -0.7226655
• LogD (pH = 7.4): 0.9284574
• Log P: 1.3025322
• 摩尔折射率: 113.194 cm^3
• 极化性: 43.93335 Å^3
• 极化表面积: 72.88 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: 2
• Log P: 0.72
• LOG S: -2.7
• 极化表面积: 72.88 Å^2
• 可自由旋转的化学键: 8