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

• ChemBase编号: 634191
• 分子式: C24H31N3O3
• 平均质量: 409.52124
• 单一同位素质量: 409.23654187
• SMILES: N1(C(CC(=O)N(CCOC)C)C(=O)NCC1)CC(c1ccccc1)c1ccccc1
• Canonical SMILES: COCCN(C(=O)CC1N(CCNC1=O)CC(c1ccccc1)c1ccccc1)C
• InChI: InChI=1S/C24H31N3O3/c1-26(15-16-30-2)23(28)17-22-24(29)25-13-14-27(22)18-21(19-9-5-3-6-10-19)20-11-7-4-8-12-20/h3-12,21-22H,13-18H2,1-2H3,(H,25,29)
• InChIKey: ZUCUIFODJTZCEU-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-methoxyethyl)-N-methylacetamide
• IUPAC传统名: 2-[1-(2,2-diphenylethyl)-3-oxopiperazin-2-yl]-N-(2-methoxyethyl)-N-methylacetamide
• 别名: 2-[1-(2,2-diphenylethyl)-3-oxo-2-piperazinyl]-N-(2-methoxyethyl)-N-methylacetamide

理论计算性质

JChem

• Acid pKa: 14.377978
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): -0.079539165
• LogD (pH = 7.4): 1.5715859
• Log P: 1.9456588
• 摩尔折射率: 117.9452 cm^3
• 极化性: 45.84848 Å^3
• 极化表面积: 61.88 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: 1
• Log P: 3.51
• LOG S: -1.45
• 极化表面积: 61.88 Å^2
• 可自由旋转的化学键: 8