N-(5-methanesulfonyl-2-methylphenyl)-4-(pyridin-4-yl)piperazine-1-carboxamide

• ChemBase编号: 376355
• 分子式: C18H22N4O3S
• 平均质量: 374.45728
• 单一同位素质量: 374.14126158
• SMILES: S(=O)(=O)(c1cc(NC(=O)N2CCN(c3ccncc3)CC2)c(cc1)C)C
• Canonical SMILES: O=C(N1CCN(CC1)c1ccncc1)Nc1cc(ccc1C)S(=O)(=O)C
• InChI: InChI=1S/C18H22N4O3S/c1-14-3-4-16(26(2,24)25)13-17(14)20-18(23)22-11-9-21(10-12-22)15-5-7-19-8-6-15/h3-8,13H,9-12H2,1-2H3,(H,20,23)
• InChIKey: MWZZLWXBCMIGII-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-(5-methanesulfonyl-2-methylphenyl)-4-(pyridin-4-yl)piperazine-1-carboxamide
• IUPAC传统名: N-(5-methanesulfonyl-2-methylphenyl)-4-(pyridin-4-yl)piperazine-1-carboxamide
• 别名: N-[2-methyl-5-(methylsulfonyl)phenyl]-4-pyridin-4-ylpiperazine-1-carboxamide

理论计算性质

JChem

• Acid pKa: 13.016997
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): 0.21612942
• LogD (pH = 7.4): 0.3644411
• Log P: 1.1990601
• 摩尔折射率: 102.8276 cm^3
• 极化性: 38.740063 Å^3
• 极化表面积: 82.61 Å^2
• 可自由旋转的化学键: 3
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 1
• Log P: -0.38
• LOG S: -2.92
• 极化表面积: 82.61 Å^2
• 可自由旋转的化学键: 3