N-methyl-3-(piperidin-4-yl)thieno[2,3-b]pyridine-2-carboxamide dihydrochloride

• ChemBase编号: 62760
• 分子式: C14H19Cl2N3OS
• 平均质量: 348.29116
• 单一同位素质量: 347.0625886
• SMILES: c1(sc2c(c1C1CCNCC1)cccn2)C(=O)NC.Cl.Cl
• Canonical SMILES: CNC(=O)c1sc2c(c1C1CCNCC1)cccn2.Cl.Cl
• InChI: InChI=1S/C14H17N3OS.2ClH/c1-15-13(18)12-11(9-4-7-16-8-5-9)10-3-2-6-17-14(10)19-12;;/h2-3,6,9,16H,4-5,7-8H2,1H3,(H,15,18);2*1H
• InChIKey: FSROGBSTHWFPAB-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-methyl-3-(piperidin-4-yl)thieno[2,3-b]pyridine-2-carboxamide dihydrochloride
• IUPAC传统名: N-methyl-3-(piperidin-4-yl)thieno[2,3-b]pyridine-2-carboxamide dihydrochloride
• 别名: 3-Piperidin-4-yl-thieno[2,3-b]pyridine-2-carboxylic acid methylamide dihydrochloride

登记号

• MDL号: MFCD21606062
• PubChem SID: 162028499
• PubChem CID: 71298800

理论计算性质

• Acid pKa: 14.72459
• 质子受体: 3
• 质子供体: 2
• LogD (pH = 5.5): -1.9028986
• LogD (pH = 7.4): -1.1299361
• Log P: 1.3108809
• 摩尔折射率: 76.374 cm^3
• 极化性: 29.549847 Å^3
• 极化表面积: 54.02 Å^2
• 可自由旋转的化学键: 2
• 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