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

• ChemBase编号: 646996
• 分子式: C23H25N3O3S2
• 平均质量: 455.5929
• 单一同位素质量: 455.13373368
• SMILES: S(=O)(=O)(c1cc(C(=O)NCc2cscc2)cc(c1)c1ccccc1)N1CCN(CC1)C
• Canonical SMILES: CN1CCN(CC1)S(=O)(=O)c1cc(cc(c1)c1ccccc1)C(=O)NCc1ccsc1
• InChI: InChI=1S/C23H25N3O3S2/c1-25-8-10-26(11-9-25)31(28,29)22-14-20(19-5-3-2-4-6-19)13-21(15-22)23(27)24-16-18-7-12-30-17-18/h2-7,12-15,17H,8-11,16H2,1H3,(H,24,27)
• InChIKey: IGIFXZWMTVFMAO-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 14.042574
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 2.521942
• LogD (pH = 7.4): 3.0852172
• Log P: 3.1002052
• 摩尔折射率: 124.8891 cm^3
• 极化性: 49.46143 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: 4.43
• LOG S: -5.03
• 极化表面积: 69.72 Å^2
• 可自由旋转的化学键: 5