2-hydroxy-N-({2-[4-(2-methoxyphenyl)piperazin-1-yl]pyridin-3-yl}methyl)butanamide

• ChemBase编号: 818420
• 分子式: C21H28N4O3
• 平均质量: 384.47202
• 单一同位素质量: 384.21614078
• SMILES: c1(N2CCN(c3c(OC)cccc3)CC2)c(CNC(=O)C(O)CC)cccn1
• Canonical SMILES: CCC(C(=O)NCc1cccnc1N1CCN(CC1)c1ccccc1OC)O
• InChI: InChI=1S/C21H28N4O3/c1-3-18(26)21(27)23-15-16-7-6-10-22-20(16)25-13-11-24(12-14-25)17-8-4-5-9-19(17)28-2/h4-10,18,26H,3,11-15H2,1-2H3,(H,23,27)
• InChIKey: FZKRKUIZAPJGQZ-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-hydroxy-N-({2-[4-(2-methoxyphenyl)piperazin-1-yl]pyridin-3-yl}methyl)butanamide
• IUPAC传统名: 2-hydroxy-N-({2-[4-(2-methoxyphenyl)piperazin-1-yl]pyridin-3-yl}methyl)butanamide
• 别名: 2-hydroxy-N-({2-[4-(2-methoxyphenyl)piperazin-1-yl]pyridin-3-yl}methyl)butanamide

理论计算性质

JChem

• Acid pKa: 13.076499
• 质子受体: 6
• 质子供体: 2
• LogD (pH = 5.5): 1.5773729
• LogD (pH = 7.4): 2.234275
• Log P: 2.257297
• 摩尔折射率: 110.2923 cm^3
• 极化性: 41.49772 Å^3
• 极化表面积: 77.93 Å^2
• 可自由旋转的化学键: 7
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 2
• Log P: 1.65
• LOG S: -3.41
• 极化表面积: 77.93 Å^2
• 可自由旋转的化学键: 7