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

• ChemBase编号: 806017
• 分子式: C14H22N2O2S
• 平均质量: 282.40168
• 单一同位素质量: 282.14019895
• SMILES: C1C(NCCN1C(=O)OC(C)(C)C)Cc1sccc1
• Canonical SMILES: O=C(N1CCNC(C1)Cc1cccs1)OC(C)(C)C
• InChI: InChI=1S/C14H22N2O2S/c1-14(2,3)18-13(17)16-7-6-15-11(10-16)9-12-5-4-8-19-12/h4-5,8,11,15H,6-7,9-10H2,1-3H3
• InChIKey: RKILWTDCSGLNHD-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: tert-butyl 3-[(thiophen-2-yl)methyl]piperazine-1-carboxylate
• IUPAC传统名: tert-butyl 3-(thiophen-2-ylmethyl)piperazine-1-carboxylate
• 别名: 3-THIOPHEN-2-YLMETHYL-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): 0.6388795
• LogD (pH = 7.4): 2.2312787
• Log P: 2.540169
• 摩尔折射率: 76.482 cm^3
• 极化性: 30.103348 Å^3
• 极化表面积: 41.57 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%