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

• ChemBase编号: 633044
• 分子式: C21H28N4O2
• 平均质量: 368.47262
• 单一同位素质量: 368.22122616
• SMILES: c1(N2CCN(c3c(C)cccc3)CC2)c(CNC(=O)C(O)CC)cccn1
• Canonical SMILES: CCC(C(=O)NCc1cccnc1N1CCN(CC1)c1ccccc1C)O
• InChI: InChI=1S/C21H28N4O2/c1-3-19(26)21(27)23-15-17-8-6-10-22-20(17)25-13-11-24(12-14-25)18-9-5-4-7-16(18)2/h4-10,19,26H,3,11-15H2,1-2H3,(H,23,27)
• InChIKey: DPLFXILXADQOJD-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 13.109943
• 质子受体: 5
• 质子供体: 2
• LogD (pH = 5.5): 2.2456305
• LogD (pH = 7.4): 2.9053247
• Log P: 2.9283895
• 摩尔折射率: 108.8703 cm^3
• 极化性: 40.737057 Å^3
• 极化表面积: 68.7 Å^2
• 可自由旋转的化学键: 6
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 3
• 质子供体: 2
• Log P: 2.1
• LOG S: -3.68
• 极化表面积: 68.7 Å^2
• 可自由旋转的化学键: 6