tert-butyl (3S)-3-(3,4-dimethoxyphenyl)piperazine-1-carboxylate

• ChemBase编号: 805572
• 分子式: C17H26N2O4
• 平均质量: 322.39934
• 单一同位素质量: 322.18925732
• SMILES: C1[C@@H](NCCN1C(=O)OC(C)(C)C)c1cc(c(cc1)OC)OC
• Canonical SMILES: COc1cc(ccc1OC)[C@@H]1NCCN(C1)C(=O)OC(C)(C)C
• InChI: InChI=1S/C17H26N2O4/c1-17(2,3)23-16(20)19-9-8-18-13(11-19)12-6-7-14(21-4)15(10-12)22-5/h6-7,10,13,18H,8-9,11H2,1-5H3/t13-/m1/s1
• InChIKey: MXGUUGWFYDQXOI-CYBMUJFWSA-N

名称和登记号

名称

• IUPAC标准名: tert-butyl (3S)-3-(3,4-dimethoxyphenyl)piperazine-1-carboxylate
• IUPAC传统名: tert-butyl (3S)-3-(3,4-dimethoxyphenyl)piperazine-1-carboxylate
• 别名: (S)-3-(3,4-DIMETHOXY-PHENYL)-PIPERAZINE-1-CARBOXYLIC ACID TERT-BUTYL ESTER

理论计算性质

• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 0.5526731
• LogD (pH = 7.4): 1.8880327
• Log P: 2.023284
• 摩尔折射率: 87.6531 cm^3
• 极化性: 34.64402 Å^3
• 极化表面积: 60.03 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%