N-({1-[3-(5-methyl-1H-1,2,4-triazol-3-yl)propanoyl]piperidin-3-yl}methyl)thiophene-2-sulfonamide

• ChemBase编号: 557906
• 分子式: C16H23N5O3S2
• 平均质量: 397.51552
• 单一同位素质量: 397.12423162
• SMILES: S(=O)(=O)(c1sccc1)NCC1CN(C(=O)CCc2nc([nH]n2)C)CCC1
• Canonical SMILES: O=C(N1CCCC(C1)CNS(=O)(=O)c1cccs1)CCc1n[nH]c(n1)C
• InChI: InChI=1S/C16H23N5O3S2/c1-12-18-14(20-19-12)6-7-15(22)21-8-2-4-13(11-21)10-17-26(23,24)16-5-3-9-25-16/h3,5,9,13,17H,2,4,6-8,10-11H2,1H3,(H,18,19,20)
• InChIKey: ZECSZXULOIRBDA-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-({1-[3-(5-methyl-1H-1,2,4-triazol-3-yl)propanoyl]piperidin-3-yl}methyl)thiophene-2-sulfonamide
• IUPAC传统名: N-({1-[3-(5-methyl-1H-1,2,4-triazol-3-yl)propanoyl]piperidin-3-yl}methyl)thiophene-2-sulfonamide
• 别名: N-({1-[3-(5-methyl-1H-1,2,4-triazol-3-yl)propanoyl]piperidin-3-yl}methyl)thiophene-2-sulfonamide

理论计算性质

JChem

• Acid pKa: 8.632746
• 质子受体: 5
• 质子供体: 2
• LogD (pH = 5.5): 0.777646
• LogD (pH = 7.4): 0.75534844
• Log P: 0.7786394
• 摩尔折射率: 100.054 cm^3
• 极化性: 38.74671 Å^3
• 极化表面积: 108.05 Å^2
• 可自由旋转的化学键: 6
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 2
• Log P: 0.42
• LOG S: -2.46
• 极化表面积: 108.05 Å^2
• 可自由旋转的化学键: 6