3-ethyl-1-{2-[(2-methylprop-2-en-1-yl)oxy]benzoyl}piperazine

• ChemBase编号: 716704
• 分子式: C17H24N2O2
• 平均质量: 288.38466
• 单一同位素质量: 288.18377802
• SMILES: C(=O)(N1CC(NCC1)CC)c1c(OCC(=C)C)cccc1
• Canonical SMILES: CCC1NCCN(C1)C(=O)c1ccccc1OCC(=C)C
• InChI: InChI=1S/C17H24N2O2/c1-4-14-11-19(10-9-18-14)17(20)15-7-5-6-8-16(15)21-12-13(2)3/h5-8,14,18H,2,4,9-12H2,1,3H3
• InChIKey: XKEHODFYWGAYCY-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 3-ethyl-1-{2-[(2-methylprop-2-en-1-yl)oxy]benzoyl}piperazine
• IUPAC传统名: 3-ethyl-1-{2-[(2-methylprop-2-en-1-yl)oxy]benzoyl}piperazine
• 别名: 3-ethyl-1-{2-[(2-methylprop-2-en-1-yl)oxy]benzoyl}piperazine

理论计算性质

JChem

• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 0.03142748
• LogD (pH = 7.4): 1.7654377
• Log P: 2.491347
• 摩尔折射率: 84.5359 cm^3
• 极化性: 32.810112 Å^3
• 极化表面积: 41.57 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: 3
• 质子供体: 1
• Log P: 2.51
• LOG S: -3.45
• 极化表面积: 41.57 Å^2
• 可自由旋转的化学键: 5