2-(piperidin-3-yl)ethyl 4-chloropyridine-2-carboxylate hydrochloride

• ChemBase编号: 45599
• 分子式: C13H18Cl2N2O2
• 平均质量: 305.20022
• 单一同位素质量: 304.07453319
• SMILES: c1(C(=O)OCCC2CNCCC2)cc(ccn1)Cl.Cl
• Canonical SMILES: Clc1ccnc(c1)C(=O)OCCC1CCCNC1.Cl
• InChI: InChI=1S/C13H17ClN2O2.ClH/c14-11-3-6-16-12(8-11)13(17)18-7-4-10-2-1-5-15-9-10;/h3,6,8,10,15H,1-2,4-5,7,9H2;1H
• InChIKey: LQBOLCVZGGZMAC-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-(piperidin-3-yl)ethyl 4-chloropyridine-2-carboxylate hydrochloride
• IUPAC传统名: 2-(piperidin-3-yl)ethyl 4-chloropyridine-2-carboxylate hydrochloride
• 别名: 2-(3-Piperidinyl)ethyl 4-chloro-2-pyridinecarboxylate hydrochloride

登记号

• MDL号: MFCD13559659
• PubChem SID: 162050362
• PubChem CID: 53408737

理论计算性质

• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): -1.1364677
• LogD (pH = 7.4): -0.760399
• Log P: 2.097873
• 摩尔折射率: 69.9346 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

分子性质

安全信息

• 保存注意事项: IRRITANT
• TSCA收录: false