N-cyclooctyl-2-[1-(2,2-dimethylpropyl)-3-oxopiperazin-2-yl]acetamide

• ChemBase编号: 411193
• 分子式: C19H35N3O2
• 平均质量: 337.5001
• 单一同位素质量: 337.27292738
• SMILES: N1(C(C(=O)NCC1)CC(=O)NC1CCCCCCC1)CC(C)(C)C
• Canonical SMILES: O=C(CC1N(CCNC1=O)CC(C)(C)C)NC1CCCCCCC1
• InChI: InChI=1S/C19H35N3O2/c1-19(2,3)14-22-12-11-20-18(24)16(22)13-17(23)21-15-9-7-5-4-6-8-10-15/h15-16H,4-14H2,1-3H3,(H,20,24)(H,21,23)
• InChIKey: QAQNNVNWUNWLHL-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-cyclooctyl-2-[1-(2,2-dimethylpropyl)-3-oxopiperazin-2-yl]acetamide
• IUPAC传统名: N-cyclooctyl-2-[1-(2,2-dimethylpropyl)-3-oxopiperazin-2-yl]acetamide
• 别名: N-cyclooctyl-2-[1-(2,2-dimethylpropyl)-3-oxo-2-piperazinyl]acetamide

理论计算性质

JChem

• Acid pKa: 14.525597
• 质子受体: 3
• 质子供体: 2
• LogD (pH = 5.5): 0.8849315
• LogD (pH = 7.4): 2.3628798
• Log P: 2.567759
• 摩尔折射率: 96.4293 cm^3
• 极化性: 38.208748 Å^3
• 极化表面积: 61.44 Å^2
• 可自由旋转的化学键: 5
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 3
• 质子供体: 2
• Log P: 4.24
• LOG S: -1.69
• 极化表面积: 61.44 Å^2
• 可自由旋转的化学键: 5