N-(oxolan-2-ylmethyl)-6-(piperidin-4-yl)pyridine-3-carboxamide hydrochloride

• ChemBase编号: 62387
• 分子式: C16H24ClN3O2
• 平均质量: 325.83366
• 单一同位素质量: 325.1557047
• SMILES: c1(C(=O)NCC2OCCC2)cnc(cc1)C1CCNCC1.Cl
• Canonical SMILES: O=C(c1ccc(nc1)C1CCNCC1)NCC1CCCO1.Cl
• InChI: InChI=1S/C16H23N3O2.ClH/c20-16(19-11-14-2-1-9-21-14)13-3-4-15(18-10-13)12-5-7-17-8-6-12;/h3-4,10,12,14,17H,1-2,5-9,11H2,(H,19,20);1H
• InChIKey: CKIHUAGHWRGZIE-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-(oxolan-2-ylmethyl)-6-(piperidin-4-yl)pyridine-3-carboxamide hydrochloride
• IUPAC传统名: N-(oxolan-2-ylmethyl)-6-(piperidin-4-yl)pyridine-3-carboxamide hydrochloride
• 别名: 1',2',3',4',5',6'-Hexahydro-[2,4']bipyridinyl-5-carboxylic acid (tetrahydro-furan-2-ylmethyl)-amide hydrochloride

登记号

• MDL号: MFCD21605957
• PubChem SID: 162028126
• PubChem CID: 71298705

理论计算性质

• Acid pKa: 14.051306
• 质子受体: 4
• 质子供体: 2
• LogD (pH = 5.5): -2.73278
• LogD (pH = 7.4): -1.9887671
• Log P: 0.48342684
• 摩尔折射率: 81.154 cm^3
• 极化性: 31.366482 Å^3
• 极化表面积: 63.25 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