3-[(4-methylpiperazin-1-yl)sulfonyl]-5-phenyl-N-(1,3-thiazol-2-ylmethyl)benzamide

• ChemBase编号: 505397
• 分子式: C22H24N4O3S2
• 平均质量: 456.58096
• 单一同位素质量: 456.12898265
• SMILES: S(=O)(=O)(c1cc(C(=O)NCc2nccs2)cc(c1)c1ccccc1)N1CCN(CC1)C
• Canonical SMILES: CN1CCN(CC1)S(=O)(=O)c1cc(cc(c1)c1ccccc1)C(=O)NCc1nccs1
• InChI: InChI=1S/C22H24N4O3S2/c1-25-8-10-26(11-9-25)31(28,29)20-14-18(17-5-3-2-4-6-17)13-19(15-20)22(27)24-16-21-23-7-12-30-21/h2-7,12-15H,8-11,16H2,1H3,(H,24,27)
• InChIKey: NUBDYODVCDYBLM-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 3-[(4-methylpiperazin-1-yl)sulfonyl]-5-phenyl-N-(1,3-thiazol-2-ylmethyl)benzamide
• IUPAC传统名: 3-(4-methylpiperazin-1-ylsulfonyl)-5-phenyl-N-(1,3-thiazol-2-ylmethyl)benzamide
• 别名: 5-[(4-methyl-1-piperazinyl)sulfonyl]-N-(1,3-thiazol-2-ylmethyl)-3-biphenylcarboxamide

理论计算性质

JChem

• Acid pKa: 13.822445
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): 1.4733222
• LogD (pH = 7.4): 2.0367346
• Log P: 2.0517223
• 摩尔折射率: 122.3187 cm^3
• 极化性: 48.593975 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: 3.13
• LOG S: -4.45
• 极化表面积: 82.61 Å^2
• 可自由旋转的化学键: 5