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

• ChemBase编号: 63018
• 分子式: C13H21Cl2N3O
• 平均质量: 306.23134
• 单一同位素质量: 305.10616767
• SMILES: n1c(ccc(c1)CNC(=O)C)C1CCNCC1.Cl.Cl
• Canonical SMILES: CC(=O)NCc1ccc(nc1)C1CCNCC1.Cl.Cl
• InChI: InChI=1S/C13H19N3O.2ClH/c1-10(17)15-8-11-2-3-13(16-9-11)12-4-6-14-7-5-12;;/h2-3,9,12,14H,4-8H2,1H3,(H,15,17);2*1H
• InChIKey: ZXHDKOIQQBMQKY-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-{[6-(piperidin-4-yl)pyridin-3-yl]methyl}acetamide dihydrochloride
• IUPAC传统名: N-{[6-(piperidin-4-yl)pyridin-3-yl]methyl}acetamide dihydrochloride
• 别名: N-(1',2',3',4',5',6'-Hexahydro-[2,4']bipyridinyl-5-ylmethyl)-acetamide dihydrochloride

登记号

• MDL号: MFCD21606252
• PubChem SID: 162028757
• PubChem CID: 71298977

理论计算性质

• LogD (pH = 5.5): -3.28452
• LogD (pH = 7.4): -2.5545607
• Log P: -0.06486352
• 摩尔折射率: 66.8414 cm^3
• 极化性: 26.084473 Å^3
• 极化表面积: 54.02 Å^2
• 可自由旋转的化学键: 3
• 里宾斯基五规则: true
• Acid pKa: 15.572853
• 质子受体: 3
• 质子供体: 2

分子性质

安全信息

• 保存注意事项: IRRITANT
• TSCA收录: false