tert-butyl N-(2-methylpiperidin-4-yl)carbamate hydrochloride

• ChemBase编号: 241368
• 分子式: C11H23ClN2O2
• 平均质量: 250.76552
• 单一同位素质量: 250.14480567
• SMILES: C(=O)(NC1CC(NCC1)C)OC(C)(C)C.Cl
• Canonical SMILES: CC1NCCC(C1)NC(=O)OC(C)(C)C.Cl
• InChI: InChI=1S/C11H22N2O2.ClH/c1-8-7-9(5-6-12-8)13-10(14)15-11(2,3)4;/h8-9,12H,5-7H2,1-4H3,(H,13,14);1H
• InChIKey: AAXPAHGOEJLWNJ-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: tert-butyl N-(2-methylpiperidin-4-yl)carbamate hydrochloride
• IUPAC传统名: tert-butyl N-(2-methylpiperidin-4-yl)carbamate hydrochloride
• 别名: tert-butyl N-(2-methylpiperidin-4-yl)carbamate hydrochloride

登记号

• MDL号: MFCD22421868
• PubChem SID: 164297278
• PubChem CID: 71756775

理论计算性质

• Acid pKa: 15.33213
• 质子受体: 2
• 质子供体: 2
• LogD (pH = 5.5): -2.2970402
• LogD (pH = 7.4): -1.6758788
• Log P: 0.92697173
• 摩尔折射率: 59.367 cm^3
• 极化性: 23.692034 Å^3
• 极化表面积: 50.36 Å^2
• 可自由旋转的化学键: 3
• 里宾斯基五规则: true

分子性质

理化性质

• 熔点: 219 - 221°C
• 疏水性(logP): 1.21

产品相关信息

• 纯度: 95%