N-(3,3-diphenylpropyl)-2-(1-methyl-3-oxopiperazin-2-yl)acetamide

• ChemBase编号: 381659
• 分子式: C22H27N3O2
• 平均质量: 365.46868
• 单一同位素质量: 365.21032712
• SMILES: C1(C(=O)NCCN1C)CC(=O)NCCC(c1ccccc1)c1ccccc1
• Canonical SMILES: CN1CCNC(=O)C1CC(=O)NCCC(c1ccccc1)c1ccccc1
• InChI: InChI=1S/C22H27N3O2/c1-25-15-14-24-22(27)20(25)16-21(26)23-13-12-19(17-8-4-2-5-9-17)18-10-6-3-7-11-18/h2-11,19-20H,12-16H2,1H3,(H,23,26)(H,24,27)
• InChIKey: SNDACYNBPLXGBR-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-(3,3-diphenylpropyl)-2-(1-methyl-3-oxopiperazin-2-yl)acetamide
• IUPAC传统名: N-(3,3-diphenylpropyl)-2-(1-methyl-3-oxopiperazin-2-yl)acetamide
• 别名: N-(3,3-diphenylpropyl)-2-(1-methyl-3-oxo-2-piperazinyl)acetamide

理论计算性质

JChem

• Acid pKa: 14.035598
• 质子受体: 3
• 质子供体: 2
• LogD (pH = 5.5): 1.0458403
• LogD (pH = 7.4): 2.077629
• Log P: 2.1355731
• 摩尔折射率: 106.683 cm^3
• 极化性: 41.555912 Å^3
• 极化表面积: 61.44 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: 3
• 质子供体: 2
• Log P: 3.15
• LOG S: -2.52
• 极化表面积: 61.44 Å^2
• 可自由旋转的化学键: 7