methyl 2-[1-(pyridin-3-ylmethyl)piperidin-4-yl]acetate dihydrochloride

• ChemBase编号: 55237
• 分子式: C14H22Cl2N2O2
• 平均质量: 321.24268
• 单一同位素质量: 320.10583331
• SMILES: N1(Cc2cnccc2)CCC(CC(=O)OC)CC1.Cl.Cl
• Canonical SMILES: COC(=O)CC1CCN(CC1)Cc1cccnc1.Cl.Cl
• InChI: InChI=1S/C14H20N2O2.2ClH/c1-18-14(17)9-12-4-7-16(8-5-12)11-13-3-2-6-15-10-13;;/h2-3,6,10,12H,4-5,7-9,11H2,1H3;2*1H
• InChIKey: QSHRKAKQVBEUSN-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: methyl 2-[1-(pyridin-3-ylmethyl)piperidin-4-yl]acetate dihydrochloride
• IUPAC传统名: methyl 2-[1-(pyridin-3-ylmethyl)piperidin-4-yl]acetate dihydrochloride
• 别名: Methyl [1-(pyridin-3-ylmethyl)piperidin-4-yl]-acetate dihydrochloride

登记号

• MDL号: MFCD13857436
• PubChem SID: 162060000
• PubChem CID: 56773505

理论计算性质

• 质子受体: 3
• 质子供体: 0
• LogD (pH = 5.5): -1.6789823
• LogD (pH = 7.4): 0.087290935
• Log P: 1.1045763
• 摩尔折射率: 70.1699 cm^3
• 极化性: 27.560812 Å^3
• 极化表面积: 42.43 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