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

• ChemBase编号: 805772
• 分子式: C17H26N2O3
• 平均质量: 306.39994
• 单一同位素质量: 306.1943427
• SMILES: C1(CNCCN1C(=O)OC(C)(C)C)Cc1cc(ccc1)OC
• Canonical SMILES: COc1cccc(c1)CC1CNCCN1C(=O)OC(C)(C)C
• InChI: InChI=1S/C17H26N2O3/c1-17(2,3)22-16(20)19-9-8-18-12-14(19)10-13-6-5-7-15(11-13)21-4/h5-7,11,14,18H,8-10,12H2,1-4H3
• InChIKey: LIDWSWATOCOLFC-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: tert-butyl 2-[(3-methoxyphenyl)methyl]piperazine-1-carboxylate
• IUPAC传统名: tert-butyl 2-[(3-methoxyphenyl)methyl]piperazine-1-carboxylate
• 别名: 2-(3-METHOXY-BENZYL)-PIPERAZINE-1-CARBOXYLIC ACID TERT-BUTYL ESTER

理论计算性质

• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 0.35459515
• LogD (pH = 7.4): 2.0292373
• Log P: 2.4696164
• 摩尔折射率: 85.9449 cm^3
• 极化性: 33.95788 Å^3
• 极化表面积: 50.8 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%