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

• ChemBase编号: 805981
• 分子式: C20H26N2O2
• 平均质量: 326.43264
• 单一同位素质量: 326.19942808
• SMILES: C1C(NCCN1C(=O)OC(C)(C)C)Cc1c2ccccc2ccc1
• Canonical SMILES: O=C(N1CCNC(C1)Cc1cccc2c1cccc2)OC(C)(C)C
• InChI: InChI=1S/C20H26N2O2/c1-20(2,3)24-19(23)22-12-11-21-17(14-22)13-16-9-6-8-15-7-4-5-10-18(15)16/h4-10,17,21H,11-14H2,1-3H3
• InChIKey: XKCNJUAAUAVPFJ-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: tert-butyl 3-[(naphthalen-1-yl)methyl]piperazine-1-carboxylate
• IUPAC传统名: tert-butyl 3-(naphthalen-1-ylmethyl)piperazine-1-carboxylate
• 别名: 3-NAPHTHALEN-1-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): 1.4536244
• LogD (pH = 7.4): 3.1421793
• Log P: 3.6167643
• 摩尔折射率: 95.9319 cm^3
• 极化性: 38.98392 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%