tert-butyl 3-(carbamothioylmethyl)piperidine-1-carboxylate

• ChemBase编号: 801652
• 分子式: C12H22N2O2S
• 平均质量: 258.38028
• 单一同位素质量: 258.14019895
• SMILES: C1CCN(CC1CC(=S)N)C(=O)OC(C)(C)C
• Canonical SMILES: NC(=S)CC1CCCN(C1)C(=O)OC(C)(C)C
• InChI: InChI=1S/C12H22N2O2S/c1-12(2,3)16-11(15)14-6-4-5-9(8-14)7-10(13)17/h9H,4-8H2,1-3H3,(H2,13,17)
• InChIKey: FRUBOLNDTHUZMM-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: tert-butyl 3-(carbamothioylmethyl)piperidine-1-carboxylate
• IUPAC传统名: tert-butyl 3-(carbamothioylmethyl)piperidine-1-carboxylate
• 别名: TERT-BUTYL 3-(2-AMINO-2-THIOXOETHYL)PIPERIDINE-1-CARBOXYLATE

理论计算性质

• Acid pKa: 12.944417
• 质子受体: 1
• 质子供体: 1
• LogD (pH = 5.5): 1.5129074
• LogD (pH = 7.4): 1.5129086
• Log P: 1.5129074
• 摩尔折射率: 72.3816 cm^3
• 极化性: 28.571217 Å^3
• 极化表面积: 55.56 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%