N-cyclooctyl-2-(1-methyl-3-oxopiperazin-2-yl)acetamide

• ChemBase编号: 497943
• 分子式: C15H27N3O2
• 平均质量: 281.39378
• 单一同位素质量: 281.21032712
• SMILES: C1(C(=O)NCCN1C)CC(=O)NC1CCCCCCC1
• Canonical SMILES: O=C(CC1N(C)CCNC1=O)NC1CCCCCCC1
• InChI: InChI=1S/C15H27N3O2/c1-18-10-9-16-15(20)13(18)11-14(19)17-12-7-5-3-2-4-6-8-12/h12-13H,2-11H2,1H3,(H,16,20)(H,17,19)
• InChIKey: VNOIBRFDLUTNCH-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 14.3788395
• 质子受体: 3
• 质子供体: 2
• LogD (pH = 5.5): -0.0434309
• LogD (pH = 7.4): 0.8999619
• Log P: 0.94545496
• 摩尔折射率: 78.287 cm^3
• 极化性: 30.849308 Å^3
• 极化表面积: 61.44 Å^2
• 可自由旋转的化学键: 3
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 3
• 质子供体: 2
• Log P: 2.39
• LOG S: -1.0
• 极化表面积: 61.44 Å^2
• 可自由旋转的化学键: 3