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

• ChemBase编号: 795630
• 分子式: C16H26N2O3
• 平均质量: 294.38924
• 单一同位素质量: 294.1943427
• SMILES: c1(c(c(CN2CC(N(CC2)C)C)ccc1OC)OC)OC
• Canonical SMILES: COc1c(ccc(c1OC)OC)CN1CCN(C(C1)C)C
• InChI: InChI=1S/C16H26N2O3/c1-12-10-18(9-8-17(12)2)11-13-6-7-14(19-3)16(21-5)15(13)20-4/h6-7,12H,8-11H2,1-5H3
• InChIKey: JRMAVMWXWVBGDH-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1,2-dimethyl-4-[(2,3,4-trimethoxyphenyl)methyl]piperazine
• IUPAC传统名: 1,2-dimethyl-4-[(2,3,4-trimethoxyphenyl)methyl]piperazine
• 别名: 1,2-dimethyl-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): -1.0241538
• LogD (pH = 7.4): 0.7470257
• Log P: 1.7053233
• 摩尔折射率: 84.4592 cm^3
• 极化性: 33.094315 Å^3
• 极化表面积: 34.17 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: 5
• 质子供体: 0
• Log P: 2.15
• LOG S: 0.21
• 极化表面积: 34.17 Å^2
• 可自由旋转的化学键: 2