tert-butyl (3S)-3-[(3-phenylphenyl)methyl]piperazine-1-carboxylate

• ChemBase编号: 805970
• 分子式: C22H28N2O2
• 平均质量: 352.46992
• 单一同位素质量: 352.21507815
• SMILES: C1[C@@H](NCCN1C(=O)OC(C)(C)C)Cc1cccc(c1)c1ccccc1
• Canonical SMILES: O=C(N1CCN[C@H](C1)Cc1cccc(c1)c1ccccc1)OC(C)(C)C
• InChI: InChI=1S/C22H28N2O2/c1-22(2,3)26-21(25)24-13-12-23-20(16-24)15-17-8-7-11-19(14-17)18-9-5-4-6-10-18/h4-11,14,20,23H,12-13,15-16H2,1-3H3/t20-/m0/s1
• InChIKey: MAMMWNSVQYGVPW-FQEVSTJZSA-N

名称和登记号

名称

• IUPAC标准名: tert-butyl (3S)-3-[(3-phenylphenyl)methyl]piperazine-1-carboxylate
• IUPAC传统名: tert-butyl (3S)-3-[(3-phenylphenyl)methyl]piperazine-1-carboxylate
• 别名: (S)-3-BIPHENYL-3-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): 2.228959
• LogD (pH = 7.4): 3.8804843
• Log P: 4.274513
• 摩尔折射率: 104.6179 cm^3
• 极化性: 42.442017 Å^3
• 极化表面积: 41.57 Å^2
• 可自由旋转的化学键: 5
• 里宾斯基五规则: true

分子性质

产品相关信息

• 纯度: 98%