3,5-dihydroxy-4-methyl-N-{[2-(4-methylpiperazin-1-yl)pyridin-3-yl]methyl}benzamide

• ChemBase编号: 396013
• 分子式: C19H24N4O3
• 平均质量: 356.41886
• 单一同位素质量: 356.18484065
• SMILES: c1(N2CCN(CC2)C)c(CNC(=O)c2cc(c(c(c2)O)C)O)cccn1
• Canonical SMILES: CN1CCN(CC1)c1ncccc1CNC(=O)c1cc(O)c(c(c1)O)C
• InChI: InChI=1S/C19H24N4O3/c1-13-16(24)10-15(11-17(13)25)19(26)21-12-14-4-3-5-20-18(14)23-8-6-22(2)7-9-23/h3-5,10-11,24-25H,6-9,12H2,1-2H3,(H,21,26)
• InChIKey: BEYHRFXYOUBLFT-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 3,5-dihydroxy-4-methyl-N-{[2-(4-methylpiperazin-1-yl)pyridin-3-yl]methyl}benzamide
• IUPAC传统名: 3,5-dihydroxy-4-methyl-N-{[2-(4-methylpiperazin-1-yl)pyridin-3-yl]methyl}benzamide
• 别名: 3,5-dihydroxy-4-methyl-N-{[2-(4-methylpiperazin-1-yl)pyridin-3-yl]methyl}benzamide

理论计算性质

JChem

• Acid pKa: 9.00995
• 质子受体: 6
• 质子供体: 3
• LogD (pH = 5.5): 0.015109784
• LogD (pH = 7.4): 1.6908336
• Log P: 1.8689301
• 摩尔折射率: 102.284 cm^3
• 极化性: 37.82551 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: 1.39
• LOG S: -2.41
• 极化表面积: 88.93 Å^2
• 可自由旋转的化学键: 4