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

• ChemBase编号: 852860
• 分子式: C21H28N2O3
• 平均质量: 356.45862
• 单一同位素质量: 356.20999277
• SMILES: N1(Cc2c(c(c(cc2)OC)OC)OC)C(CN(CC1)c1ccccc1)C
• Canonical SMILES: COc1c(ccc(c1OC)OC)CN1CCN(CC1C)c1ccccc1
• InChI: InChI=1S/C21H28N2O3/c1-16-14-23(18-8-6-5-7-9-18)13-12-22(16)15-17-10-11-19(24-2)21(26-4)20(17)25-3/h5-11,16H,12-15H2,1-4H3
• InChIKey: XSPKHBLZUZIAOS-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-methyl-4-phenyl-1-[(2,3,4-trimethoxyphenyl)methyl]piperazine
• IUPAC传统名: 2-methyl-4-phenyl-1-[(2,3,4-trimethoxyphenyl)methyl]piperazine
• 别名: 2-methyl-4-phenyl-1-(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): 1.8710303
• LogD (pH = 7.4): 3.3744493
• Log P: 3.5964437
• 摩尔折射率: 104.9577 cm^3
• 极化性: 40.46554 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: 4
• 质子供体: 0
• Log P: 3.13
• LOG S: -2.93
• 极化表面积: 34.17 Å^2
• 可自由旋转的化学键: 3