tert-butyl (2S)-2-[(3,4,5-trimethoxyphenyl)methyl]piperazine-1-carboxylate

• ChemBase编号: 805961
• 分子式: C19H30N2O5
• 平均质量: 366.4519
• 单一同位素质量: 366.21547207
• SMILES: [C@@H]1(CNCCN1C(=O)OC(C)(C)C)Cc1cc(c(c(c1)OC)OC)OC
• Canonical SMILES: COc1cc(C[C@H]2CNCCN2C(=O)OC(C)(C)C)cc(c1OC)OC
• InChI: InChI=1S/C19H30N2O5/c1-19(2,3)26-18(22)21-8-7-20-12-14(21)9-13-10-15(23-4)17(25-6)16(11-13)24-5/h10-11,14,20H,7-9,12H2,1-6H3/t14-/m0/s1
• InChIKey: QJXALLLJQRPZSH-AWEZNQCLSA-N

名称和登记号

名称

• IUPAC标准名: tert-butyl (2S)-2-[(3,4,5-trimethoxyphenyl)methyl]piperazine-1-carboxylate
• IUPAC传统名: tert-butyl (2S)-2-[(3,4,5-trimethoxyphenyl)methyl]piperazine-1-carboxylate
• 别名: (S)-2-(3,4,5-TRIMETHOXY-BENZYL)-PIPERAZINE-1-CARBOXYLIC ACID TERT-BUTYL ESTER

理论计算性质

• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): 0.03516878
• LogD (pH = 7.4): 1.711059
• Log P: 2.1542737
• 摩尔折射率: 98.8713 cm^3
• 极化性: 39.018063 Å^3
• 极化表面积: 69.26 Å^2
• 可自由旋转的化学键: 7
• 里宾斯基五规则: true

分子性质

产品相关信息

• 纯度: 98%