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

• ChemBase编号: 480628
• 分子式: C26H33N3O3
• 平均质量: 435.55852
• 单一同位素质量: 435.25219193
• SMILES: C(C(=O)N(C1CCOCC1)C)C1N(CC(c2ccccc2)c2ccccc2)CCNC1=O
• Canonical SMILES: CN(C(=O)CC1N(CCNC1=O)CC(c1ccccc1)c1ccccc1)C1CCOCC1
• InChI: InChI=1S/C26H33N3O3/c1-28(22-12-16-32-17-13-22)25(30)18-24-26(31)27-14-15-29(24)19-23(20-8-4-2-5-9-20)21-10-6-3-7-11-21/h2-11,22-24H,12-19H2,1H3,(H,27,31)
• InChIKey: HLZWZSCPUHAHRU-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 14.361588
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): -0.027009347
• LogD (pH = 7.4): 1.6058482
• Log P: 1.9538203
• 摩尔折射率: 125.3772 cm^3
• 极化性: 48.803413 Å^3
• 极化表面积: 61.88 Å^2
• 可自由旋转的化学键: 7
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 1
• Log P: 2.72
• LOG S: -1.61
• 极化表面积: 61.88 Å^2
• 可自由旋转的化学键: 7