1-{2-[(2-methylprop-2-en-1-yl)oxy]benzoyl}-4-(oxolane-2-carbonyl)piperazine

• ChemBase编号: 542835
• 分子式: C20H26N2O4
• 平均质量: 358.43144
• 单一同位素质量: 358.18925732
• SMILES: C(=O)(c1c(OCC(=C)C)cccc1)N1CCN(C(=O)C2OCCC2)CC1
• Canonical SMILES: CC(=C)COc1ccccc1C(=O)N1CCN(CC1)C(=O)C1CCCO1
• InChI: InChI=1S/C20H26N2O4/c1-15(2)14-26-17-7-4-3-6-16(17)19(23)21-9-11-22(12-10-21)20(24)18-8-5-13-25-18/h3-4,6-7,18H,1,5,8-14H2,2H3
• InChIKey: WWYYNKPJWXXCIQ-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-{2-[(2-methylprop-2-en-1-yl)oxy]benzoyl}-4-(oxolane-2-carbonyl)piperazine
• IUPAC传统名: 1-{2-[(2-methylprop-2-en-1-yl)oxy]benzoyl}-4-(oxolane-2-carbonyl)piperazine
• 别名: 1-{2-[(2-methylprop-2-en-1-yl)oxy]benzoyl}-4-(tetrahydrofuran-2-ylcarbonyl)piperazine

理论计算性质

JChem

• Acid pKa: 19.929197
• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): 1.6058241
• LogD (pH = 7.4): 1.6058242
• Log P: 1.6058242
• 摩尔折射率: 98.8987 cm^3
• 极化性: 37.99663 Å^3
• 极化表面积: 59.08 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: 4
• 质子供体: 0
• Log P: 2.66
• LOG S: -4.09
• 极化表面积: 59.08 Å^2
• 可自由旋转的化学键: 5