tert-butyl 4-(aminomethyl)-4-(4-methylpiperidin-1-yl)piperidine-1-carboxylate

• ChemBase编号: 282502
• 分子式: C17H33N3O2
• 平均质量: 311.46282
• 单一同位素质量: 311.25727731
• SMILES: C(=O)(N1CCC(N2CCC(CC2)C)(CC1)CN)OC(C)(C)C
• Canonical SMILES: NCC1(CCN(CC1)C(=O)OC(C)(C)C)N1CCC(CC1)C
• InChI: InChI=1S/C17H33N3O2/c1-14-5-9-20(10-6-14)17(13-18)7-11-19(12-8-17)15(21)22-16(2,3)4/h14H,5-13,18H2,1-4H3
• InChIKey: OBESWPMUPZITSS-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: tert-butyl 4-(aminomethyl)-4-(4-methylpiperidin-1-yl)piperidine-1-carboxylate
• IUPAC传统名: tert-butyl 4-(aminomethyl)-4-(4-methylpiperidin-1-yl)piperidine-1-carboxylate
• 别名: tert-butyl 4-(aminomethyl)-4-(4-methylpiperidin-1-yl)piperidine-1-carboxylate

登记号

• MDL号: MFCD18089620
• PubChem SID: 180668033
• PubChem CID: 50987795

理论计算性质

• 摩尔折射率: 89.6696 cm^3
• 极化性: 35.535538 Å^3
• 极化表面积: 58.8 Å^2
• 可自由旋转的化学键: 4
• 里宾斯基五规则: true
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): -2.3025057
• LogD (pH = 7.4): -0.9108445
• Log P: 1.3812908

分子性质

理化性质

• 疏水性(logP): 2.716

产品相关信息

• 纯度: 95%