2-(piperidin-4-yl)ethyl 4-chloropyridine-2-carboxylate hydrochloride

• ChemBase编号: 45598
• 分子式: C13H18Cl2N2O2
• 平均质量: 305.20022
• 单一同位素质量: 304.07453319
• SMILES: c1(C(=O)OCCC2CCNCC2)cc(ccn1)Cl.Cl
• Canonical SMILES: O=C(c1nccc(c1)Cl)OCCC1CCNCC1.Cl
• InChI: InChI=1S/C13H17ClN2O2.ClH/c14-11-3-7-16-12(9-11)13(17)18-8-4-10-1-5-15-6-2-10;/h3,7,9-10,15H,1-2,4-6,8H2;1H
• InChIKey: SDQLTTJPYTYWDZ-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-(piperidin-4-yl)ethyl 4-chloropyridine-2-carboxylate hydrochloride
• IUPAC传统名: 2-(piperidin-4-yl)ethyl 4-chloropyridine-2-carboxylate hydrochloride
• 别名: 2-(4-Piperidinyl)ethyl 4-chloro-2-pyridinecarboxylate hydrochloride

登记号

• MDL号: MFCD13559658
• PubChem SID: 162050361
• PubChem CID: 53408765

理论计算性质

• 质子供体: 1
• LogD (pH = 5.5): -1.211685
• LogD (pH = 7.4): -0.7552768
• Log P: 2.0199192
• 摩尔折射率: 70.0116 cm^3
• 极化性: 27.599789 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
• 质子受体: 3

分子性质

安全信息

• 保存注意事项: IRRITANT
• TSCA收录: false