2-ethyl-1-methyl-4-[(2,3,4-trimethoxyphenyl)methyl]piperazine

• ChemBase编号: 379857
• 分子式: C17H28N2O3
• 平均质量: 308.41582
• 单一同位素质量: 308.20999277
• SMILES: c1(c(c(CN2CC(N(CC2)C)CC)ccc1OC)OC)OC
• Canonical SMILES: CCC1CN(CCN1C)Cc1ccc(c(c1OC)OC)OC
• InChI: InChI=1S/C17H28N2O3/c1-6-14-12-19(10-9-18(14)2)11-13-7-8-15(20-3)17(22-5)16(13)21-4/h7-8,14H,6,9-12H2,1-5H3
• InChIKey: VIGYCYCEEXAUBN-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-ethyl-1-methyl-4-[(2,3,4-trimethoxyphenyl)methyl]piperazine
• IUPAC传统名: 2-ethyl-1-methyl-4-[(2,3,4-trimethoxyphenyl)methyl]piperazine
• 别名: 2-ethyl-1-methyl-4-(2,3,4-trimethoxybenzyl)piperazine

理论计算性质

JChem

• 质子受体: 5
• 质子供体: 0
• LogD (pH = 5.5): -0.7261438
• LogD (pH = 7.4): 1.0054084
• Log P: 2.2278457
• 摩尔折射率: 88.9832 cm^3
• 极化性: 34.936325 Å^3
• 极化表面积: 34.17 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: 5
• 质子供体: 0
• Log P: 2.68
• LOG S: 0.07
• 极化表面积: 34.17 Å^2
• 可自由旋转的化学键: 2