N-[(2-fluorophenyl)methyl]-3-[(4-methylpiperazin-1-yl)sulfonyl]-5-phenylbenzamide

• ChemBase编号: 490791
• 分子式: C25H26FN3O3S
• 平均质量: 467.5556432
• 单一同位素质量: 467.16789093
• SMILES: S(=O)(=O)(c1cc(C(=O)NCc2c(F)cccc2)cc(c1)c1ccccc1)N1CCN(CC1)C
• Canonical SMILES: CN1CCN(CC1)S(=O)(=O)c1cc(cc(c1)c1ccccc1)C(=O)NCc1ccccc1F
• InChI: InChI=1S/C25H26FN3O3S/c1-28-11-13-29(14-12-28)33(31,32)23-16-21(19-7-3-2-4-8-19)15-22(17-23)25(30)27-18-20-9-5-6-10-24(20)26/h2-10,15-17H,11-14,18H2,1H3,(H,27,30)
• InChIKey: QBMBBANVJVGJHX-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-[(2-fluorophenyl)methyl]-3-[(4-methylpiperazin-1-yl)sulfonyl]-5-phenylbenzamide
• IUPAC传统名: N-[(2-fluorophenyl)methyl]-3-(4-methylpiperazin-1-ylsulfonyl)-5-phenylbenzamide
• 别名: N-(2-fluorobenzyl)-5-[(4-methyl-1-piperazinyl)sulfonyl]-3-biphenylcarboxamide

理论计算性质

JChem

• Acid pKa: 14.003348
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 2.8842037
• LogD (pH = 7.4): 3.447477
• Log P: 3.462465
• 摩尔折射率: 127.9997 cm^3
• 极化性: 50.462425 Å^3
• 极化表面积: 69.72 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: 5
• 质子供体: 1
• Log P: 4.93
• LOG S: -5.3
• 极化表面积: 69.72 Å^2
• 可自由旋转的化学键: 5