tert-butyl (3S)-3-(3-phenylphenyl)piperazine-1-carboxylate

• ChemBase编号: 805614
• 分子式: C21H26N2O2
• 平均质量: 338.44334
• 单一同位素质量: 338.19942808
• SMILES: C1[C@@H](NCCN1C(=O)OC(C)(C)C)c1cccc(c1)c1ccccc1
• Canonical SMILES: O=C(N1CCN[C@H](C1)c1cccc(c1)c1ccccc1)OC(C)(C)C
• InChI: InChI=1S/C21H26N2O2/c1-21(2,3)25-20(24)23-13-12-22-19(15-23)18-11-7-10-17(14-18)16-8-5-4-6-9-16/h4-11,14,19,22H,12-13,15H2,1-3H3/t19-/m1/s1
• InChIKey: JOGGOEWVHPYMOB-LJQANCHMSA-N

名称和登记号

名称

• IUPAC标准名: tert-butyl (3S)-3-(3-phenylphenyl)piperazine-1-carboxylate
• IUPAC传统名: tert-butyl (3S)-3-(3-phenylphenyl)piperazine-1-carboxylate
• 别名: (S)-3-BIPHENYL-3-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): 2.2105224
• LogD (pH = 7.4): 3.7395535
• Log P: 3.9858518
• 摩尔折射率: 99.8629 cm^3
• 极化性: 40.592976 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%