N-{[6-(pyrrolidin-2-yl)-4-(trifluoromethyl)pyridin-3-yl]methyl}acetamide dihydrochloride

• ChemBase编号: 61992
• 分子式: C13H18Cl2F3N3O
• 平均质量: 360.2027296
• 单一同位素质量: 359.07790223
• SMILES: C(c1cc(ncc1CNC(=O)C)C1NCCC1)(F)(F)F.Cl.Cl
• Canonical SMILES: CC(=O)NCc1cnc(cc1C(F)(F)F)C1CCCN1.Cl.Cl
• InChI: InChI=1S/C13H16F3N3O.2ClH/c1-8(20)18-6-9-7-19-12(11-3-2-4-17-11)5-10(9)13(14,15)16;;/h5,7,11,17H,2-4,6H2,1H3,(H,18,20);2*1H
• InChIKey: GNYSUOCHRVADAD-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-{[6-(pyrrolidin-2-yl)-4-(trifluoromethyl)pyridin-3-yl]methyl}acetamide dihydrochloride
• IUPAC传统名: N-{[6-(pyrrolidin-2-yl)-4-(trifluoromethyl)pyridin-3-yl]methyl}acetamide dihydrochloride
• 别名: N-(6-Pyrrolidin-2-yl-4-trifluoromethyl-pyridin-3-ylmethyl)-acetamide dihydrochloride

登记号

• MDL号: MFCD21605772
• PubChem SID: 162027731
• PubChem CID: 71298538

理论计算性质

• Acid pKa: 13.606203
• 质子受体: 3
• 质子供体: 2
• LogD (pH = 5.5): -2.2844336
• LogD (pH = 7.4): -0.984973
• Log P: 0.8356114
• 摩尔折射率: 67.8041 cm^3
• 极化性: 25.47022 Å^3
• 极化表面积: 54.02 Å^2
• 可自由旋转的化学键: 4
• 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