4-(2-methanesulfonylethyl)-N-(3-phenylphenyl)piperazine-1-carboxamide

• ChemBase编号: 455197
• 分子式: C20H25N3O3S
• 平均质量: 387.4958
• 单一同位素质量: 387.16166268
• SMILES: C(=O)(N1CCN(CCS(=O)(=O)C)CC1)Nc1cc(c2ccccc2)ccc1
• Canonical SMILES: O=C(N1CCN(CC1)CCS(=O)(=O)C)Nc1cccc(c1)c1ccccc1
• InChI: InChI=1S/C20H25N3O3S/c1-27(25,26)15-14-22-10-12-23(13-11-22)20(24)21-19-9-5-8-18(16-19)17-6-3-2-4-7-17/h2-9,16H,10-15H2,1H3,(H,21,24)
• InChIKey: WVGCPOFUVKAXIO-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 4-(2-methanesulfonylethyl)-N-(3-phenylphenyl)piperazine-1-carboxamide
• IUPAC传统名: 4-(2-methanesulfonylethyl)-N-(3-phenylphenyl)piperazine-1-carboxamide
• 别名: N-biphenyl-3-yl-4-[2-(methylsulfonyl)ethyl]piperazine-1-carboxamide

理论计算性质

JChem

• Acid pKa: 13.265964
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 1.3775947
• LogD (pH = 7.4): 1.497043
• Log P: 1.4988003
• 摩尔折射率: 108.6448 cm^3
• 极化性: 43.306583 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: 4
• 质子供体: 1
• Log P: 1.68
• LOG S: -3.46
• 极化表面积: 69.72 Å^2
• 可自由旋转的化学键: 5