ethyl 3-[2-methyl-6-(piperidin-4-yl)pyridin-4-yl]propanoate dihydrochloride

• ChemBase编号: 62163
• 分子式: C16H26Cl2N2O2
• 平均质量: 349.29584
• 单一同位素质量: 348.13713344
• SMILES: n1c(cc(cc1C)CCC(=O)OCC)C1CCNCC1.Cl.Cl
• Canonical SMILES: CCOC(=O)CCc1cc(C)nc(c1)C1CCNCC1.Cl.Cl
• InChI: InChI=1S/C16H24N2O2.2ClH/c1-3-20-16(19)5-4-13-10-12(2)18-15(11-13)14-6-8-17-9-7-14;;/h10-11,14,17H,3-9H2,1-2H3;2*1H
• InChIKey: UHDVAGGUUMPJBC-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: ethyl 3-[2-methyl-6-(piperidin-4-yl)pyridin-4-yl]propanoate dihydrochloride
• IUPAC传统名: ethyl 3-[2-methyl-6-(piperidin-4-yl)pyridin-4-yl]propanoate dihydrochloride
• 别名: 3-(6-Methyl-1',2',3',4',5',6'-hexahydro-[2,4']bipyridinyl-4-yl)-propionic acid ethyl ester dihydrochloride

登记号

• MDL号: MFCD21605806
• PubChem SID: 162027902
• PubChem CID: 71298559

理论计算性质

• 摩尔折射率: 78.942 cm^3
• 极化性: 31.091127 Å^3
• 极化表面积: 51.22 Å^2
• 可自由旋转的化学键: 6
• 里宾斯基五规则: true
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): -1.5337545
• LogD (pH = 7.4): -0.7864572
• Log P: 1.7069106

分子性质

安全信息

• 保存注意事项: IRRITANT
• TSCA收录: false