1-[4-({3-ethoxy-4-[(3-methylbut-2-en-1-yl)oxy]phenyl}methyl)piperazin-1-yl]ethan-1-one

• ChemBase编号: 511044
• 分子式: C20H30N2O3
• 平均质量: 346.4638
• 单一同位素质量: 346.22564283
• SMILES: N1(C(=O)C)CCN(Cc2cc(c(cc2)OCC=C(C)C)OCC)CC1
• Canonical SMILES: CCOc1cc(ccc1OCC=C(C)C)CN1CCN(CC1)C(=O)C
• InChI: InChI=1S/C20H30N2O3/c1-5-24-20-14-18(6-7-19(20)25-13-8-16(2)3)15-21-9-11-22(12-10-21)17(4)23/h6-8,14H,5,9-13,15H2,1-4H3
• InChIKey: UJSFOWMAAZVCIT-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-[4-({3-ethoxy-4-[(3-methylbut-2-en-1-yl)oxy]phenyl}methyl)piperazin-1-yl]ethan-1-one
• IUPAC传统名: 1-[4-({3-ethoxy-4-[(3-methylbut-2-en-1-yl)oxy]phenyl}methyl)piperazin-1-yl]ethanone
• 别名: 1-acetyl-4-{3-ethoxy-4-[(3-methylbut-2-en-1-yl)oxy]benzyl}piperazine

理论计算性质

JChem

• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): 1.4668187
• LogD (pH = 7.4): 2.3525724
• Log P: 2.391368
• 摩尔折射率: 101.7152 cm^3
• 极化性: 39.224033 Å^3
• 极化表面积: 42.01 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: 3.31
• LOG S: -4.55
• 极化表面积: 42.01 Å^2
• 可自由旋转的化学键: 7