tert-butyl 3-(naphthalen-2-yl)piperazine-1-carboxylate

• ChemBase编号: 805631
• 分子式: C19H24N2O2
• 平均质量: 312.40606
• 单一同位素质量: 312.18377802
• SMILES: C1C(NCCN1C(=O)OC(C)(C)C)c1ccc2c(cccc2)c1
• Canonical SMILES: O=C(N1CCNC(C1)c1ccc2c(c1)cccc2)OC(C)(C)C
• InChI: InChI=1S/C19H24N2O2/c1-19(2,3)23-18(22)21-11-10-20-17(13-21)16-9-8-14-6-4-5-7-15(14)12-16/h4-9,12,17,20H,10-11,13H2,1-3H3
• InChIKey: YSDIPYGOQKJDPY-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: tert-butyl 3-(naphthalen-2-yl)piperazine-1-carboxylate
• IUPAC传统名: tert-butyl 3-(naphthalen-2-yl)piperazine-1-carboxylate
• 别名: 3-NAPHTHALEN-2-YL-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): 1.5752866
• LogD (pH = 7.4): 3.0918932
• Log P: 3.328103
• 摩尔折射率: 91.1769 cm^3
• 极化性: 37.13478 Å^3
• 极化表面积: 41.57 Å^2
• 可自由旋转的化学键: 3
• 里宾斯基五规则: true

分子性质

产品相关信息

• 纯度: 98%