tert-butyl 3-[(2-phenylphenyl)methyl]piperazine-1-carboxylate

• ChemBase编号: 805963
• 分子式: C22H28N2O2
• 平均质量: 352.46992
• 单一同位素质量: 352.21507815
• SMILES: C1C(NCCN1C(=O)OC(C)(C)C)Cc1ccccc1c1ccccc1
• Canonical SMILES: O=C(N1CCNC(C1)Cc1ccccc1c1ccccc1)OC(C)(C)C
• InChI: InChI=1S/C22H28N2O2/c1-22(2,3)26-21(25)24-14-13-23-19(16-24)15-18-11-7-8-12-20(18)17-9-5-4-6-10-17/h4-12,19,23H,13-16H2,1-3H3
• InChIKey: AVLCUMCWPFWXQW-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: tert-butyl 3-[(2-phenylphenyl)methyl]piperazine-1-carboxylate
• IUPAC传统名: tert-butyl 3-[(2-phenylphenyl)methyl]piperazine-1-carboxylate
• 别名: 3-BIPHENYL-2-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): 2.1095667
• LogD (pH = 7.4): 3.79861
• Log P: 4.274513
• 摩尔折射率: 104.6179 cm^3
• 极化性: 42.442486 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%