tert-butyl (3S)-3-[(4-tert-butylphenyl)methyl]piperazine-1-carboxylate

• ChemBase编号: 805812
• 分子式: C20H32N2O2
• 平均质量: 332.48028
• 单一同位素质量: 332.24637827
• SMILES: C1[C@@H](NCCN1C(=O)OC(C)(C)C)Cc1ccc(cc1)C(C)(C)C
• Canonical SMILES: O=C(N1CCN[C@H](C1)Cc1ccc(cc1)C(C)(C)C)OC(C)(C)C
• InChI: InChI=1S/C20H32N2O2/c1-19(2,3)16-9-7-15(8-10-16)13-17-14-22(12-11-21-17)18(23)24-20(4,5)6/h7-10,17,21H,11-14H2,1-6H3/t17-/m0/s1
• InChIKey: TVNXGTDMTYHQFH-KRWDZBQOSA-N

名称和登记号

名称

• IUPAC标准名: tert-butyl (3S)-3-[(4-tert-butylphenyl)methyl]piperazine-1-carboxylate
• IUPAC传统名: tert-butyl (3S)-3-[(4-tert-butylphenyl)methyl]piperazine-1-carboxylate
• 别名: (S)-3-(4-TERT-BUTYL-BENZYL)-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): 2.0857093
• LogD (pH = 7.4): 3.7513344
• Log P: 4.1723437
• 摩尔折射率: 98.1476 cm^3
• 极化性: 38.73491 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%