N-(2,4-dimethyl-6-oxo-1,6-dihydropyridin-3-yl)-3-{[4-(2-hydroxyethyl)piperazin-1-yl]methyl}benzamide

• ChemBase编号: 628739
• 分子式: C21H28N4O3
• 平均质量: 384.47202
• 单一同位素质量: 384.21614078
• SMILES: c1(NC(=O)c2cc(CN3CCN(CC3)CCO)ccc2)c([nH]c(=O)cc1C)C
• Canonical SMILES: OCCN1CCN(CC1)Cc1cccc(c1)C(=O)Nc1c(C)cc(=O)[nH]c1C
• InChI: InChI=1S/C21H28N4O3/c1-15-12-19(27)22-16(2)20(15)23-21(28)18-5-3-4-17(13-18)14-25-8-6-24(7-9-25)10-11-26/h3-5,12-13,26H,6-11,14H2,1-2H3,(H,22,27)(H,23,28)
• InChIKey: KUMGIBUCCDZWRO-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-(2,4-dimethyl-6-oxo-1,6-dihydropyridin-3-yl)-3-{[4-(2-hydroxyethyl)piperazin-1-yl]methyl}benzamide
• IUPAC传统名: N-(2,4-dimethyl-6-oxo-1H-pyridin-3-yl)-3-{[4-(2-hydroxyethyl)piperazin-1-yl]methyl}benzamide
• 别名: N-(2,4-dimethyl-6-oxo-1,6-dihydropyridin-3-yl)-3-{[4-(2-hydroxyethyl)piperazin-1-yl]methyl}benzamide

理论计算性质

JChem

• Acid pKa: 11.0411825
• 质子受体: 5
• 质子供体: 3
• LogD (pH = 5.5): -2.203953
• LogD (pH = 7.4): -0.44864646
• Log P: 0.19753678
• 摩尔折射率: 112.6956 cm^3
• 极化性: 41.8802 Å^3
• 极化表面积: 84.91 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: 5
• 质子供体: 3
• Log P: -0.66
• LOG S: -2.75
• 极化表面积: 88.67 Å^2
• 可自由旋转的化学键: 6