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

• ChemBase编号: 805930
• 分子式: C18H28N2O4
• 平均质量: 336.42592
• 单一同位素质量: 336.20490739
• SMILES: C1(CNCCN1C(=O)OC(C)(C)C)Cc1cc(c(cc1)OC)OC
• Canonical SMILES: COc1cc(ccc1OC)CC1CNCCN1C(=O)OC(C)(C)C
• InChI: InChI=1S/C18H28N2O4/c1-18(2,3)24-17(21)20-9-8-19-12-14(20)10-13-6-7-15(22-4)16(11-13)23-5/h6-7,11,14,19H,8-10,12H2,1-5H3
• InChIKey: QRNARJRGJBNRBF-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 0.18107553
• LogD (pH = 7.4): 1.8604916
• Log P: 2.3119452
• 摩尔折射率: 92.4081 cm^3
• 极化性: 36.484596 Å^3
• 极化表面积: 60.03 Å^2
• 可自由旋转的化学键: 6
• 里宾斯基五规则: true

分子性质

产品相关信息

• 纯度: 98%