2-[4-(oxolan-2-ylmethyl)piperazin-1-yl]-N,N-bis(prop-2-en-1-yl)acetamide

• ChemBase编号: 362686
• 分子式: C17H29N3O2
• 平均质量: 307.43106
• 单一同位素质量: 307.22597718
• SMILES: C(=O)(CN1CCN(CC2OCCC2)CC1)N(CC=C)CC=C
• Canonical SMILES: C=CCN(C(=O)CN1CCN(CC1)CC1CCCO1)CC=C
• InChI: InChI=1S/C17H29N3O2/c1-3-7-20(8-4-2)17(21)15-19-11-9-18(10-12-19)14-16-6-5-13-22-16/h3-4,16H,1-2,5-15H2
• InChIKey: PVBQPOPRELBLBI-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-[4-(oxolan-2-ylmethyl)piperazin-1-yl]-N,N-bis(prop-2-en-1-yl)acetamide
• IUPAC传统名: 2-[4-(oxolan-2-ylmethyl)piperazin-1-yl]-N,N-bis(prop-2-en-1-yl)acetamide
• 别名: N,N-diallyl-2-[4-(tetrahydrofuran-2-ylmethyl)piperazin-1-yl]acetamide

理论计算性质

JChem

• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): -1.1056849
• LogD (pH = 7.4): 0.5876731
• Log P: 1.0367706
• 摩尔折射率: 90.3185 cm^3
• 极化性: 35.053734 Å^3
• 极化表面积: 36.02 Å^2
• 可自由旋转的化学键: 8
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 0
• Log P: 0.93
• LOG S: -2.23
• 极化表面积: 36.02 Å^2
• 可自由旋转的化学键: 8