4-(2-ethoxyethyl)-N-[2-(prop-2-en-1-yloxy)phenyl]piperazine-1-carboxamide

• ChemBase编号: 855110
• 分子式: C18H27N3O3
• 平均质量: 333.42528
• 单一同位素质量: 333.20524174
• SMILES: C(=O)(N1CCN(CC1)CCOCC)Nc1c(OCC=C)cccc1
• Canonical SMILES: C=CCOc1ccccc1NC(=O)N1CCN(CC1)CCOCC
• InChI: InChI=1S/C18H27N3O3/c1-3-14-24-17-8-6-5-7-16(17)19-18(22)21-11-9-20(10-12-21)13-15-23-4-2/h3,5-8H,1,4,9-15H2,2H3,(H,19,22)
• InChIKey: NXFKPCNQECQEHU-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 4-(2-ethoxyethyl)-N-[2-(prop-2-en-1-yloxy)phenyl]piperazine-1-carboxamide
• IUPAC传统名: 4-(2-ethoxyethyl)-N-[2-(prop-2-en-1-yloxy)phenyl]piperazine-1-carboxamide
• 别名: N-[2-(allyloxy)phenyl]-4-(2-ethoxyethyl)piperazine-1-carboxamide

理论计算性质

JChem

• Acid pKa: 11.860057
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 0.6654487
• LogD (pH = 7.4): 1.941831
• Log P: 2.0552933
• 摩尔折射率: 96.8592 cm^3
• 极化性: 36.68504 Å^3
• 极化表面积: 54.04 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: 1
• Log P: 1.77
• LOG S: -3.14
• 极化表面积: 54.04 Å^2
• 可自由旋转的化学键: 8