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

• ChemBase编号: 700883
• 分子式: C18H23N5O2
• 平均质量: 341.40752
• 单一同位素质量: 341.185175
• SMILES: c1(N2CCN(c3ncccc3)CC2)c(CNC(=O)C(O)C)cccn1
• Canonical SMILES: O=C(C(O)C)NCc1cccnc1N1CCN(CC1)c1ccccn1
• InChI: InChI=1S/C18H23N5O2/c1-14(24)18(25)21-13-15-5-4-8-20-17(15)23-11-9-22(10-12-23)16-6-2-3-7-19-16/h2-8,14,24H,9-13H2,1H3,(H,21,25)
• InChIKey: CSXXRGBBWIWMOS-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 13.249199
• 质子受体: 6
• 质子供体: 2
• LogD (pH = 5.5): -0.27757066
• LogD (pH = 7.4): 1.2042748
• Log P: 1.269231
• 摩尔折射率: 97.4617 cm^3
• 极化性: 36.24411 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: 0.19
• LOG S: -3.16
• 极化表面积: 81.59 Å^2
• 可自由旋转的化学键: 5