tert-butyl 2-[(2H-1,3-benzodioxol-5-yl)methyl]piperazine-1-carboxylate

• ChemBase编号: 805936
• 分子式: C17H24N2O4
• 平均质量: 320.38346
• 单一同位素质量: 320.17360726
• SMILES: C1(CNCCN1C(=O)OC(C)(C)C)Cc1cc2c(OCO2)cc1
• Canonical SMILES: O=C(N1CCNCC1Cc1ccc2c(c1)OCO2)OC(C)(C)C
• InChI: InChI=1S/C17H24N2O4/c1-17(2,3)23-16(20)19-7-6-18-10-13(19)8-12-4-5-14-15(9-12)22-11-21-14/h4-5,9,13,18H,6-8,10-11H2,1-3H3
• InChIKey: AEEKRDUATGZNPY-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: tert-butyl 2-[(2H-1,3-benzodioxol-5-yl)methyl]piperazine-1-carboxylate
• IUPAC传统名: tert-butyl 2-(2H-1,3-benzodioxol-5-ylmethyl)piperazine-1-carboxylate
• 别名: 2-BENZO[1,3]DIOXOL-5-YLMETHYL-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): 0.123629645
• LogD (pH = 7.4): 1.801865
• Log P: 2.2505212
• 摩尔折射率: 85.2486 cm^3
• 极化性: 33.92151 Å^3
• 极化表面积: 60.03 Å^2
• 可自由旋转的化学键: 4
• 里宾斯基五规则: true

分子性质

产品相关信息

• 纯度: 98%