tert-butyl (3S)-3-[(naphthalen-2-yl)methyl]piperazine-1-carboxylate

• ChemBase编号: 805988
• 分子式: C20H26N2O2
• 平均质量: 326.43264
• 单一同位素质量: 326.19942808
• SMILES: C1[C@@H](NCCN1C(=O)OC(C)(C)C)Cc1ccc2c(cccc2)c1
• Canonical SMILES: O=C(N1CCN[C@H](C1)Cc1ccc2c(c1)cccc2)OC(C)(C)C
• InChI: InChI=1S/C20H26N2O2/c1-20(2,3)24-19(23)22-11-10-21-18(14-22)13-15-8-9-16-6-4-5-7-17(16)12-15/h4-9,12,18,21H,10-11,13-14H2,1-3H3/t18-/m0/s1
• InChIKey: LCDJMIHRJMHXHV-SFHVURJKSA-N

名称和登记号

名称

• IUPAC标准名: tert-butyl (3S)-3-[(naphthalen-2-yl)methyl]piperazine-1-carboxylate
• IUPAC传统名: tert-butyl (3S)-3-(naphthalen-2-ylmethyl)piperazine-1-carboxylate
• 别名: (S)-3-NAPHTHALEN-2-YLMETHYL-PIPERAZINE-1-CARBOXYLIC ACID TERT-BUTYL ESTER

理论计算性质

• 质子受体: 2
• 质子供体: 1
• LogD (pH = 5.5): 1.5777014
• LogD (pH = 7.4): 3.226886
• Log P: 3.6167643
• 摩尔折射率: 95.9319 cm^3
• 极化性: 38.98349 Å^3
• 极化表面积: 41.57 Å^2
• 可自由旋转的化学键: 4
• 里宾斯基五规则: true

分子性质

产品相关信息

• 纯度: 98%