4-({3-methoxy-4-[(3-methylbut-2-en-1-yl)oxy]phenyl}methyl)-1,2,2-trimethylpiperazine

• ChemBase编号: 849831
• 分子式: C20H32N2O2
• 平均质量: 332.48028
• 单一同位素质量: 332.24637827
• SMILES: N1(C(CN(Cc2cc(c(cc2)OCC=C(C)C)OC)CC1)(C)C)C
• Canonical SMILES: COc1cc(ccc1OCC=C(C)C)CN1CCN(C(C1)(C)C)C
• InChI: InChI=1S/C20H32N2O2/c1-16(2)9-12-24-18-8-7-17(13-19(18)23-6)14-22-11-10-21(5)20(3,4)15-22/h7-9,13H,10-12,14-15H2,1-6H3
• InChIKey: NCLAXRWKIDIRQV-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 4-({3-methoxy-4-[(3-methylbut-2-en-1-yl)oxy]phenyl}methyl)-1,2,2-trimethylpiperazine
• IUPAC传统名: 4-({3-methoxy-4-[(3-methylbut-2-en-1-yl)oxy]phenyl}methyl)-1,2,2-trimethylpiperazine
• 别名: 4-{3-methoxy-4-[(3-methylbut-2-en-1-yl)oxy]benzyl}-1,2,2-trimethylpiperazine

理论计算性质

JChem

• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): 0.43509957
• LogD (pH = 7.4): 2.1212802
• Log P: 3.5048175
• 摩尔折射率: 101.7524 cm^3
• 极化性: 39.566074 Å^3
• 极化表面积: 24.94 Å^2
• 可自由旋转的化学键: 6
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 0
• Log P: 3.57
• LOG S: -3.67
• 极化表面积: 24.94 Å^2
• 可自由旋转的化学键: 6