N-ethyl-6-hydroxy-N-[2-(4-methylpiperazin-1-yl)ethyl]pyridine-3-carboxamide

• ChemBase编号: 686102
• 分子式: C15H24N4O2
• 平均质量: 292.37666
• 单一同位素质量: 292.18992603
• SMILES: C(=O)(c1cnc(cc1)O)N(CCN1CCN(CC1)C)CC
• Canonical SMILES: CCN(C(=O)c1ccc(nc1)O)CCN1CCN(CC1)C
• InChI: InChI=1S/C15H24N4O2/c1-3-19(11-10-18-8-6-17(2)7-9-18)15(21)13-4-5-14(20)16-12-13/h4-5,12H,3,6-11H2,1-2H3,(H,16,20)
• InChIKey: AWRWFMZMOASCPO-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-ethyl-6-hydroxy-N-[2-(4-methylpiperazin-1-yl)ethyl]pyridine-3-carboxamide
• IUPAC传统名: N-ethyl-6-hydroxy-N-[2-(4-methylpiperazin-1-yl)ethyl]pyridine-3-carboxamide
• 别名: N-ethyl-6-hydroxy-N-[2-(4-methyl-1-piperazinyl)ethyl]nicotinamide

理论计算性质

JChem

• Acid pKa: 10.277274
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): -2.0942357
• LogD (pH = 7.4): -0.32032558
• Log P: 0.5670301
• 摩尔折射率: 83.8851 cm^3
• 极化性: 31.774054 Å^3
• 极化表面积: 59.91 Å^2
• 可自由旋转的化学键: 5
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 1
• Log P: 0.1
• LOG S: -0.55
• 极化表面积: 59.91 Å^2
• 可自由旋转的化学键: 4