ethyl 3-(pyridin-2-ylmethyl)piperidine-3-carboxylate dihydrochloride

• ChemBase编号: 76345
• 分子式: C14H22Cl2N2O2
• 平均质量: 321.24268
• 单一同位素质量: 320.10583331
• SMILES: N1CC(C(=O)OCC)(Cc2ncccc2)CCC1.Cl.Cl
• Canonical SMILES: CCOC(=O)C1(CCCNC1)Cc1ccccn1.Cl.Cl
• InChI: InChI=1S/C14H20N2O2.2ClH/c1-2-18-13(17)14(7-5-8-15-11-14)10-12-6-3-4-9-16-12;;/h3-4,6,9,15H,2,5,7-8,10-11H2,1H3;2*1H
• InChIKey: POGQTHIQMCYEER-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: ethyl 3-(pyridin-2-ylmethyl)piperidine-3-carboxylate dihydrochloride
• IUPAC传统名: ethyl 3-(pyridin-2-ylmethyl)piperidine-3-carboxylate dihydrochloride
• 别名: 3-pyridin-2-ylmethylpiperidine-3-ethylcarboxylate dihydrochloride

登记号

• MDL号: MFCD03840053
• PubChem SID: 162041251
• PubChem CID: 17998825

理论计算性质

• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): -1.7498264
• LogD (pH = 7.4): -0.34907404
• Log P: 1.3294721
• 摩尔折射率: 69.0553 cm^3
• 极化性: 27.56319 Å^3
• 极化表面积: 51.22 Å^2
• 可自由旋转的化学键: 5
• 里宾斯基五规则: true