tert-butyl 4-[2-(4-methylpiperazin-1-yl)-2-oxoethyl]piperidine-1-carboxylate

• ChemBase编号: 262695
• 分子式: C17H31N3O3
• 平均质量: 325.44634
• 单一同位素质量: 325.23654187
• SMILES: C(=O)(N1CCC(CC(=O)N2CCN(CC2)C)CC1)OC(C)(C)C
• Canonical SMILES: CN1CCN(CC1)C(=O)CC1CCN(CC1)C(=O)OC(C)(C)C
• InChI: InChI=1S/C17H31N3O3/c1-17(2,3)23-16(22)20-7-5-14(6-8-20)13-15(21)19-11-9-18(4)10-12-19/h14H,5-13H2,1-4H3
• InChIKey: KGALMZVJHJLFEU-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: tert-butyl 4-[2-(4-methylpiperazin-1-yl)-2-oxoethyl]piperidine-1-carboxylate
• IUPAC传统名: tert-butyl 4-[2-(4-methylpiperazin-1-yl)-2-oxoethyl]piperidine-1-carboxylate
• 别名: tert-butyl 4-[2-(4-methylpiperazin-1-yl)-2-oxoethyl]piperidine-1-carboxylate

登记号

• MDL号: MFCD12913228
• PubChem SID: 164318605
• PubChem CID: 18715460

理论计算性质

• 质子受体: 3
• 质子供体: 0
• LogD (pH = 5.5): -0.7254502
• LogD (pH = 7.4): 0.6767354
• Log P: 0.8395558
• 摩尔折射率: 90.3112 cm^3
• 极化性: 35.23421 Å^3
• 极化表面积: 53.09 Å^2
• 可自由旋转的化学键: 4
• 里宾斯基五规则: true

分子性质

理化性质

• 疏水性(logP): 1.912

产品相关信息

• 纯度: 95%