2-[4-(3-methylpyridin-2-yl)piperazin-1-yl]-N,N-bis(prop-2-en-1-yl)acetamide

• ChemBase编号: 583342
• 分子式: C18H26N4O
• 平均质量: 314.42524
• 单一同位素质量: 314.21066147
• SMILES: N1(c2ncccc2C)CCN(CC(=O)N(CC=C)CC=C)CC1
• Canonical SMILES: C=CCN(C(=O)CN1CCN(CC1)c1ncccc1C)CC=C
• InChI: InChI=1S/C18H26N4O/c1-4-9-21(10-5-2)17(23)15-20-11-13-22(14-12-20)18-16(3)7-6-8-19-18/h4-8H,1-2,9-15H2,3H3
• InChIKey: ZQMJBAJTKIGBTB-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-[4-(3-methylpyridin-2-yl)piperazin-1-yl]-N,N-bis(prop-2-en-1-yl)acetamide
• IUPAC传统名: 2-[4-(3-methylpyridin-2-yl)piperazin-1-yl]-N,N-bis(prop-2-en-1-yl)acetamide
• 别名: N,N-diallyl-2-[4-(3-methylpyridin-2-yl)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): 0.82964563
• LogD (pH = 7.4): 2.3341472
• Log P: 2.3995082
• 摩尔折射率: 95.7601 cm^3
• 极化性: 35.96023 Å^3
• 极化表面积: 39.68 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: 0
• Log P: 2.21
• LOG S: -3.38
• 极化表面积: 39.68 Å^2
• 可自由旋转的化学键: 7