N-{[1-(4-propyl-1,2,3-thiadiazole-5-carbonyl)piperidin-3-yl]methyl}thiophene-2-carboxamide

• ChemBase编号: 520997
• 分子式: C17H22N4O2S2
• 平均质量: 378.51218
• 单一同位素质量: 378.11841796
• SMILES: c1(C(=O)N2CC(CNC(=O)c3sccc3)CCC2)c(nns1)CCC
• Canonical SMILES: CCCc1nnsc1C(=O)N1CCCC(C1)CNC(=O)c1cccs1
• InChI: InChI=1S/C17H22N4O2S2/c1-2-5-13-15(25-20-19-13)17(23)21-8-3-6-12(11-21)10-18-16(22)14-7-4-9-24-14/h4,7,9,12H,2-3,5-6,8,10-11H2,1H3,(H,18,22)
• InChIKey: GGZDHQWMDFIPIH-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-{[1-(4-propyl-1,2,3-thiadiazole-5-carbonyl)piperidin-3-yl]methyl}thiophene-2-carboxamide
• IUPAC传统名: N-{[1-(4-propyl-1,2,3-thiadiazole-5-carbonyl)piperidin-3-yl]methyl}thiophene-2-carboxamide
• 别名: N-({1-[(4-propyl-1,2,3-thiadiazol-5-yl)carbonyl]piperidin-3-yl}methyl)thiophene-2-carboxamide

理论计算性质

JChem

• Acid pKa: 14.156059
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 2.5681274
• LogD (pH = 7.4): 2.5681276
• Log P: 2.5681276
• 摩尔折射率: 99.9365 cm^3
• 极化性: 37.076878 Å^3
• 极化表面积: 75.19 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: 4
• 质子供体: 1
• Log P: 1.74
• LOG S: -3.45
• 极化表面积: 75.19 Å^2
• 可自由旋转的化学键: 6