N-({2-[4-(2-methylphenyl)piperazin-1-yl]pyridin-3-yl}methyl)-1,3-thiazole-4-carboxamide

• ChemBase编号: 739792
• 分子式: C21H23N5OS
• 平均质量: 393.50522
• 单一同位素质量: 393.16233138
• SMILES: c1(ncsc1)C(=O)NCc1c(N2CCN(c3c(C)cccc3)CC2)nccc1
• Canonical SMILES: Cc1ccccc1N1CCN(CC1)c1ncccc1CNC(=O)c1cscn1
• InChI: InChI=1S/C21H23N5OS/c1-16-5-2-3-7-19(16)25-9-11-26(12-10-25)20-17(6-4-8-22-20)13-23-21(27)18-14-28-15-24-18/h2-8,14-15H,9-13H2,1H3,(H,23,27)
• InChIKey: PCJIJQYDVIWQRB-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-({2-[4-(2-methylphenyl)piperazin-1-yl]pyridin-3-yl}methyl)-1,3-thiazole-4-carboxamide
• IUPAC传统名: N-({2-[4-(2-methylphenyl)piperazin-1-yl]pyridin-3-yl}methyl)-1,3-thiazole-4-carboxamide
• 别名: N-({2-[4-(2-methylphenyl)-1-piperazinyl]-3-pyridinyl}methyl)-1,3-thiazole-4-carboxamide

理论计算性质

JChem

• Acid pKa: 14.347147
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): 2.8704555
• LogD (pH = 7.4): 3.530108
• Log P: 3.5531685
• 摩尔折射率: 113.6571 cm^3
• 极化性: 41.766003 Å^3
• 极化表面积: 61.36 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: 3
• 质子供体: 1
• Log P: 3.34
• LOG S: -5.58
• 极化表面积: 61.36 Å^2
• 可自由旋转的化学键: 5