2,6-dihydroxy-N-{[2-(4-methylpiperazin-1-yl)pyridin-3-yl]methyl}benzamide

• ChemBase编号: 680963
• 分子式: C18H22N4O3
• 平均质量: 342.39228
• 单一同位素质量: 342.16919058
• SMILES: c1(N2CCN(CC2)C)c(CNC(=O)c2c(O)cccc2O)cccn1
• Canonical SMILES: CN1CCN(CC1)c1ncccc1CNC(=O)c1c(O)cccc1O
• InChI: InChI=1S/C18H22N4O3/c1-21-8-10-22(11-9-21)17-13(4-3-7-19-17)12-20-18(25)16-14(23)5-2-6-15(16)24/h2-7,23-24H,8-12H2,1H3,(H,20,25)
• InChIKey: FZKDAVJBXWOGSL-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2,6-dihydroxy-N-{[2-(4-methylpiperazin-1-yl)pyridin-3-yl]methyl}benzamide
• IUPAC传统名: 2,6-dihydroxy-N-{[2-(4-methylpiperazin-1-yl)pyridin-3-yl]methyl}benzamide
• 别名: 2,6-dihydroxy-N-{[2-(4-methylpiperazin-1-yl)pyridin-3-yl]methyl}benzamide

理论计算性质

JChem

• Acid pKa: 8.125969
• 质子受体: 6
• 质子供体: 3
• LogD (pH = 5.5): 0.8046992
• LogD (pH = 7.4): 2.4023354
• Log P: 2.4125526
• 摩尔折射率: 97.2428 cm^3
• 极化性: 36.06602 Å^3
• 极化表面积: 88.93 Å^2
• 可自由旋转的化学键: 4
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 3
• Log P: 2.31
• LOG S: -3.09
• 极化表面积: 88.93 Å^2
• 可自由旋转的化学键: 4