ethyl 3-(pyridin-4-ylmethyl)piperidine-3-carboxylate dihydrochloride

• ChemBase编号: 76347
• 分子式: C14H22Cl2N2O2
• 平均质量: 321.24268
• 单一同位素质量: 320.10583331
• SMILES: N1CC(C(=O)OCC)(Cc2ccncc2)CCC1.Cl.Cl
• Canonical SMILES: CCOC(=O)C1(CCCNC1)Cc1ccncc1.Cl.Cl
• InChI: InChI=1S/C14H20N2O2.2ClH/c1-2-18-13(17)14(6-3-7-16-11-14)10-12-4-8-15-9-5-12;;/h4-5,8-9,16H,2-3,6-7,10-11H2,1H3;2*1H
• InChIKey: DRJIODSDSCDAOC-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: ethyl 3-(pyridin-4-ylmethyl)piperidine-3-carboxylate dihydrochloride
• IUPAC传统名: ethyl 3-(pyridin-4-ylmethyl)piperidine-3-carboxylate dihydrochloride
• 别名: 3-pyridin-4-ylmethylpiperidine-3-ethylcarboxylate dihydrochloride

登记号

• MDL号: MFCD03840055
• PubChem SID: 162041253
• PubChem CID: 17998827

理论计算性质

• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): -1.7469789
• LogD (pH = 7.4): -0.2740971
• Log P: 1.4555562
• 摩尔折射率: 69.4791 cm^3
• 极化性: 27.562538 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