tert-butyl 3-[(2,3,4-trimethoxyphenyl)methyl]piperazine-1-carboxylate

• ChemBase编号: 805945
• 分子式: C19H30N2O5
• 平均质量: 366.4519
• 单一同位素质量: 366.21547207
• SMILES: C1C(NCCN1C(=O)OC(C)(C)C)Cc1c(c(c(cc1)OC)OC)OC
• Canonical SMILES: COc1c(ccc(c1OC)OC)CC1NCCN(C1)C(=O)OC(C)(C)C
• InChI: InChI=1S/C19H30N2O5/c1-19(2,3)26-18(22)21-10-9-20-14(12-21)11-13-7-8-15(23-4)17(25-6)16(13)24-5/h7-8,14,20H,9-12H2,1-6H3
• InChIKey: KMYRLCRUYYXFBJ-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: tert-butyl 3-[(2,3,4-trimethoxyphenyl)methyl]piperazine-1-carboxylate
• IUPAC传统名: tert-butyl 3-[(2,3,4-trimethoxyphenyl)methyl]piperazine-1-carboxylate
• 别名: 3-(2,3,4-TRIMETHOXY-BENZYL)-PIPERAZINE-1-CARBOXYLIC ACID TERT-BUTYL ESTER

理论计算性质

• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): 0.2633945
• LogD (pH = 7.4): 1.850962
• Log P: 2.1542737
• 摩尔折射率: 98.8713 cm^3
• 极化性: 39.018192 Å^3
• 极化表面积: 69.26 Å^2
• 可自由旋转的化学键: 7
• 里宾斯基五规则: true

分子性质

产品相关信息

• 纯度: 98%