N-cyclooctyl-2-[1-(3-methylbut-2-en-1-yl)-3-oxopiperazin-2-yl]acetamide

• ChemBase编号: 392330
• 分子式: C19H33N3O2
• 平均质量: 335.48422
• 单一同位素质量: 335.25727731
• SMILES: C1(C(=O)NCCN1CC=C(C)C)CC(=O)NC1CCCCCCC1
• Canonical SMILES: O=C(CC1N(CCNC1=O)CC=C(C)C)NC1CCCCCCC1
• InChI: InChI=1S/C19H33N3O2/c1-15(2)10-12-22-13-11-20-19(24)17(22)14-18(23)21-16-8-6-4-3-5-7-9-16/h10,16-17H,3-9,11-14H2,1-2H3,(H,20,24)(H,21,23)
• InChIKey: FAXBSSJVYAKJAG-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 14.493523
• 质子受体: 3
• 质子供体: 2
• LogD (pH = 5.5): 1.312987
• LogD (pH = 7.4): 2.2606702
• Log P: 2.306701
• 摩尔折射率: 97.4052 cm^3
• 极化性: 37.967125 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: 4.09
• LOG S: -2.43
• 极化表面积: 61.44 Å^2
• 可自由旋转的化学键: 5