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

• ChemBase编号: 490991
• 分子式: C19H25N5O2
• 平均质量: 355.4341
• 单一同位素质量: 355.20082507
• SMILES: c1(N2CCN(c3ncccc3)CC2)c(CNC(=O)C(O)(C)C)cccn1
• Canonical SMILES: O=C(C(O)(C)C)NCc1cccnc1N1CCN(CC1)c1ccccn1
• InChI: InChI=1S/C19H25N5O2/c1-19(2,26)18(25)22-14-15-6-5-9-21-17(15)24-12-10-23(11-13-24)16-7-3-4-8-20-16/h3-9,26H,10-14H2,1-2H3,(H,22,25)
• InChIKey: XHJOBQIDCVGISF-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 13.120879
• 质子受体: 6
• 质子供体: 2
• LogD (pH = 5.5): 0.15519598
• LogD (pH = 7.4): 1.6370405
• Log P: 1.7019968
• 摩尔折射率: 102.175 cm^3
• 极化性: 38.082165 Å^3
• 极化表面积: 81.59 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: 4
• 质子供体: 2
• Log P: 0.54
• LOG S: -2.25
• 极化表面积: 81.59 Å^2
• 可自由旋转的化学键: 5