1-(2-hydroxypyridin-3-yl)-3-[1-(3-methylphenyl)piperidin-4-yl]urea

• ChemBase编号: 545761
• 分子式: C18H22N4O2
• 平均质量: 326.39288
• 单一同位素质量: 326.17427596
• SMILES: C(=O)(Nc1c(nccc1)O)NC1CCN(c2cc(ccc2)C)CC1
• Canonical SMILES: O=C(Nc1cccnc1O)NC1CCN(CC1)c1cccc(c1)C
• InChI: InChI=1S/C18H22N4O2/c1-13-4-2-5-15(12-13)22-10-7-14(8-11-22)20-18(24)21-16-6-3-9-19-17(16)23/h2-6,9,12,14H,7-8,10-11H2,1H3,(H,19,23)(H2,20,21,24)
• InChIKey: GWRMSUZPUADFLO-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-(2-hydroxypyridin-3-yl)-3-[1-(3-methylphenyl)piperidin-4-yl]urea
• IUPAC传统名: 1-(2-hydroxypyridin-3-yl)-3-[1-(3-methylphenyl)piperidin-4-yl]urea
• 别名: N-(2-hydroxypyridin-3-yl)-N'-[1-(3-methylphenyl)piperidin-4-yl]urea

理论计算性质

JChem

• Acid pKa: 10.455262
• 质子受体: 4
• 质子供体: 3
• LogD (pH = 5.5): 2.3200092
• LogD (pH = 7.4): 2.6002202
• Log P: 2.6056542
• 摩尔折射率: 95.6227 cm^3
• 极化性: 35.19449 Å^3
• 极化表面积: 77.49 Å^2
• 可自由旋转的化学键: 3
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 3
• 质子供体: 3
• Log P: 1.64
• LOG S: -2.98
• 极化表面积: 77.49 Å^2
• 可自由旋转的化学键: 3