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

• ChemBase编号: 384674
• 分子式: C21H28N2O3
• 平均质量: 356.45862
• 单一同位素质量: 356.20999277
• SMILES: N1([C@H](CN(CC1)C)c1ccccc1)Cc1c(c(c(cc1)OC)OC)OC
• Canonical SMILES: COc1c(ccc(c1OC)OC)CN1CCN(C[C@@H]1c1ccccc1)C
• InChI: InChI=1S/C21H28N2O3/c1-22-12-13-23(18(15-22)16-8-6-5-7-9-16)14-17-10-11-19(24-2)21(26-4)20(17)25-3/h5-11,18H,12-15H2,1-4H3/t18-/m1/s1
• InChIKey: WELOGKJXYTUMQT-GOSISDBHSA-N

名称和登记号

名称

• IUPAC标准名: (2S)-4-methyl-2-phenyl-1-[(2,3,4-trimethoxyphenyl)methyl]piperazine
• IUPAC传统名: (2S)-4-methyl-2-phenyl-1-[(2,3,4-trimethoxyphenyl)methyl]piperazine
• 别名: (2S)-4-methyl-2-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): 0.62704635
• LogD (pH = 7.4): 2.3887167
• Log P: 3.0729885
• 摩尔折射率: 104.3232 cm^3
• 极化性: 40.853115 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: 3.33
• LOG S: -1.4
• 极化表面积: 34.17 Å^2
• 可自由旋转的化学键: 3