tert-butyl (3S)-3-(4-ethylphenyl)piperazine-1-carboxylate

• ChemBase编号: 805380
• 分子式: C17H26N2O2
• 平均质量: 290.40054
• 单一同位素质量: 290.19942808
• SMILES: C1[C@@H](NCCN1C(=O)OC(C)(C)C)c1ccc(cc1)CC
• Canonical SMILES: CCc1ccc(cc1)[C@@H]1NCCN(C1)C(=O)OC(C)(C)C
• InChI: InChI=1S/C17H26N2O2/c1-5-13-6-8-14(9-7-13)15-12-19(11-10-18-15)16(20)21-17(2,3)4/h6-9,15,18H,5,10-12H2,1-4H3/t15-/m1/s1
• InChIKey: IJALJBZDWHRZPL-OAHLLOKOSA-N

名称和登记号

名称

• IUPAC标准名: tert-butyl (3S)-3-(4-ethylphenyl)piperazine-1-carboxylate
• IUPAC传统名: tert-butyl (3S)-3-(4-ethylphenyl)piperazine-1-carboxylate
• 别名: (S)-3-(4-ETHYL-PHENYL)-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): 1.5632172
• LogD (pH = 7.4): 3.068849
• Log P: 3.2966166
• 摩尔折射率: 84.3689 cm^3
• 极化性: 33.203007 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%