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

• ChemBase编号: 388716
• 分子式: C22H30N4O2
• 平均质量: 382.4992
• 单一同位素质量: 382.23687622
• SMILES: c1(N2CCN(c3c(C)cccc3)CC2)c(CNC(=O)C(C(C)C)O)cccn1
• Canonical SMILES: CC(C(C(=O)NCc1cccnc1N1CCN(CC1)c1ccccc1C)O)C
• InChI: InChI=1S/C22H30N4O2/c1-16(2)20(27)22(28)24-15-18-8-6-10-23-21(18)26-13-11-25(12-14-26)19-9-5-4-7-17(19)3/h4-10,16,20,27H,11-15H2,1-3H3,(H,24,28)
• InChIKey: WYWVPJKZWOVSGX-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 12.910999
• 质子受体: 5
• 质子供体: 2
• LogD (pH = 5.5): 2.6106033
• LogD (pH = 7.4): 3.270297
• Log P: 3.2933624
• 摩尔折射率: 113.3419 cm^3
• 极化性: 42.57853 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: 2.44
• LOG S: -4.07
• 极化表面积: 68.7 Å^2
• 可自由旋转的化学键: 6