3-[(4-methylpiperazin-1-yl)sulfonyl]-5-phenyl-N-[2-(pyridin-4-yl)ethyl]benzamide

• ChemBase编号: 357400
• 分子式: C25H28N4O3S
• 平均质量: 464.57982
• 单一同位素质量: 464.18821178
• SMILES: S(=O)(=O)(c1cc(C(=O)NCCc2ccncc2)cc(c1)c1ccccc1)N1CCN(CC1)C
• Canonical SMILES: CN1CCN(CC1)S(=O)(=O)c1cc(cc(c1)c1ccccc1)C(=O)NCCc1ccncc1
• InChI: InChI=1S/C25H28N4O3S/c1-28-13-15-29(16-14-28)33(31,32)24-18-22(21-5-3-2-4-6-21)17-23(19-24)25(30)27-12-9-20-7-10-26-11-8-20/h2-8,10-11,17-19H,9,12-16H2,1H3,(H,27,30)
• InChIKey: BXNZMAPFOMAGGG-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 14.131353
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): 1.6960706
• LogD (pH = 7.4): 2.374022
• Log P: 2.3907518
• 摩尔折射率: 130.3814 cm^3
• 极化性: 51.76099 Å^3
• 极化表面积: 82.61 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: 6
• 质子供体: 1
• Log P: 3.42
• LOG S: -4.82
• 极化表面积: 82.61 Å^2
• 可自由旋转的化学键: 6