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

• ChemBase编号: 526715
• 分子式: C24H27N5O3S
• 平均质量: 465.56788
• 单一同位素质量: 465.18346075
• SMILES: S(=O)(=O)(c1cc(C(=O)NCc2ncc(nc2)C)cc(c1)c1ccccc1)N1CCN(CC1)C
• Canonical SMILES: CN1CCN(CC1)S(=O)(=O)c1cc(cc(c1)c1ccccc1)C(=O)NCc1ncc(nc1)C
• InChI: InChI=1S/C24H27N5O3S/c1-18-15-26-22(16-25-18)17-27-24(30)21-12-20(19-6-4-3-5-7-19)13-23(14-21)33(31,32)29-10-8-28(2)9-11-29/h3-7,12-16H,8-11,17H2,1-2H3,(H,27,30)
• InChIKey: PLTBEENKSJYXPW-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 13.929645
• 质子受体: 6
• 质子供体: 1
• LogD (pH = 5.5): 0.51902133
• LogD (pH = 7.4): 1.082274
• Log P: 1.0972604
• 摩尔折射率: 127.5388 cm^3
• 极化性: 50.78541 Å^3
• 极化表面积: 95.5 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: 7
• 质子供体: 1
• Log P: 2.83
• LOG S: -4.53
• 极化表面积: 95.5 Å^2
• 可自由旋转的化学键: 5