N-ethyl-N-methyl-4-[(5-oxo-4-phenyl-4,5-dihydro-1H-1,2,4-triazol-3-yl)methyl]piperidine-1-sulfonamide

• ChemBase编号: 536998
• 分子式: C17H25N5O3S
• 平均质量: 379.4771
• 单一同位素质量: 379.16781069
• SMILES: S(=O)(=O)(N1CCC(Cc2n(c(=O)[nH]n2)c2ccccc2)CC1)N(CC)C
• Canonical SMILES: CCN(S(=O)(=O)N1CCC(CC1)Cc1n[nH]c(=O)n1c1ccccc1)C
• InChI: InChI=1S/C17H25N5O3S/c1-3-20(2)26(24,25)21-11-9-14(10-12-21)13-16-18-19-17(23)22(16)15-7-5-4-6-8-15/h4-8,14H,3,9-13H2,1-2H3,(H,19,23)
• InChIKey: SERWKHXVAVREKX-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-ethyl-N-methyl-4-[(5-oxo-4-phenyl-4,5-dihydro-1H-1,2,4-triazol-3-yl)methyl]piperidine-1-sulfonamide
• IUPAC传统名: N-ethyl-N-methyl-4-[(5-oxo-4-phenyl-1H-1,2,4-triazol-3-yl)methyl]piperidine-1-sulfonamide
• 别名: N-ethyl-N-methyl-4-[(5-oxo-4-phenyl-4,5-dihydro-1H-1,2,4-triazol-3-yl)methyl]piperidine-1-sulfonamide

理论计算性质

JChem

• Acid pKa: 9.640213
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): 1.0670121
• LogD (pH = 7.4): 1.0647392
• Log P: 1.0670422
• 摩尔折射率: 99.3302 cm^3
• 极化性: 39.06195 Å^3
• 极化表面积: 85.32 Å^2
• 可自由旋转的化学键: 4
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 1
• Log P: -0.39
• LOG S: -2.94
• 极化表面积: 91.3 Å^2
• 可自由旋转的化学键: 4