3-[(4-methylpiperazin-1-yl)sulfonyl]-5-phenyl-N-(pyridin-4-ylmethyl)benzamide

• ChemBase编号: 855181
• 分子式: C24H26N4O3S
• 平均质量: 450.55324
• 单一同位素质量: 450.17256171
• SMILES: S(=O)(=O)(c1cc(C(=O)NCc2ccncc2)cc(c1)c1ccccc1)N1CCN(CC1)C
• Canonical SMILES: CN1CCN(CC1)S(=O)(=O)c1cc(cc(c1)c1ccccc1)C(=O)NCc1ccncc1
• InChI: InChI=1S/C24H26N4O3S/c1-27-11-13-28(14-12-27)32(30,31)23-16-21(20-5-3-2-4-6-20)15-22(17-23)24(29)26-18-19-7-9-25-10-8-19/h2-10,15-17H,11-14,18H2,1H3,(H,26,29)
• InChIKey: ULKODUQXQROHBK-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 3-[(4-methylpiperazin-1-yl)sulfonyl]-5-phenyl-N-(pyridin-4-ylmethyl)benzamide
• IUPAC传统名: 3-(4-methylpiperazin-1-ylsulfonyl)-5-phenyl-N-(pyridin-4-ylmethyl)benzamide
• 别名: 5-[(4-methyl-1-piperazinyl)sulfonyl]-N-(4-pyridinylmethyl)-3-biphenylcarboxamide

理论计算性质

JChem

• Acid pKa: 14.067866
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): 1.414143
• LogD (pH = 7.4): 2.085482
• Log P: 2.1020906
• 摩尔折射率: 125.6264 cm^3
• 极化性: 49.91583 Å^3
• 极化表面积: 82.61 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: 6
• 质子供体: 1
• Log P: 3.29
• LOG S: -4.37
• 极化表面积: 82.61 Å^2
• 可自由旋转的化学键: 5