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

• ChemBase编号: 470676
• 分子式: C14H25N3O3S
• 平均质量: 315.4316
• 单一同位素质量: 315.16166268
• SMILES: S(=O)(=O)(N1CCN(CC(=O)N(CC=C)CC=C)CC1)CC
• Canonical SMILES: CCS(=O)(=O)N1CCN(CC1)CC(=O)N(CC=C)CC=C
• InChI: InChI=1S/C14H25N3O3S/c1-4-7-16(8-5-2)14(18)13-15-9-11-17(12-10-15)21(19,20)6-3/h4-5H,1-2,6-13H2,3H3
• InChIKey: LHRJELJZVZDEAS-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-[4-(ethanesulfonyl)piperazin-1-yl]-N,N-bis(prop-2-en-1-yl)acetamide
• IUPAC传统名: 2-[4-(ethanesulfonyl)piperazin-1-yl]-N,N-bis(prop-2-en-1-yl)acetamide
• 别名: N,N-diallyl-2-[4-(ethylsulfonyl)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): -0.35749367
• LogD (pH = 7.4): -0.15420675
• Log P: -0.15088816
• 摩尔折射率: 84.8084 cm^3
• 极化性: 33.36942 Å^3
• 极化表面积: 60.93 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: 4
• 质子供体: 0
• Log P: 1.88
• LOG S: -3.11
• 极化表面积: 60.93 Å^2
• 可自由旋转的化学键: 7