N-(3-methyl-1,2,4-thiadiazol-5-yl)-3-[3-(pyridin-3-yl)-1,2,4-oxadiazol-5-yl]piperidine-1-carboxamide

• ChemBase编号: 414647
• 分子式: C16H17N7O2S
• 平均质量: 371.41688
• 单一同位素质量: 371.11644382
• SMILES: n1c(noc1C1CN(C(=O)Nc2nc(ns2)C)CCC1)c1cnccc1
• Canonical SMILES: O=C(N1CCCC(C1)c1onc(n1)c1cccnc1)Nc1snc(n1)C
• InChI: InChI=1S/C16H17N7O2S/c1-10-18-15(26-22-10)20-16(24)23-7-3-5-12(9-23)14-19-13(21-25-14)11-4-2-6-17-8-11/h2,4,6,8,12H,3,5,7,9H2,1H3,(H,18,20,22,24)
• InChIKey: HYWOMWYYFMNSPC-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-(3-methyl-1,2,4-thiadiazol-5-yl)-3-[3-(pyridin-3-yl)-1,2,4-oxadiazol-5-yl]piperidine-1-carboxamide
• IUPAC传统名: N-(3-methyl-1,2,4-thiadiazol-5-yl)-3-[3-(pyridin-3-yl)-1,2,4-oxadiazol-5-yl]piperidine-1-carboxamide
• 别名: N-(3-methyl-1,2,4-thiadiazol-5-yl)-3-(3-pyridin-3-yl-1,2,4-oxadiazol-5-yl)piperidine-1-carboxamide

理论计算性质

JChem

• Acid pKa: 10.234151
• 质子受体: 6
• 质子供体: 1
• LogD (pH = 5.5): 2.4242663
• LogD (pH = 7.4): 2.4293764
• Log P: 2.4300635
• 摩尔折射率: 108.4637 cm^3
• 极化性: 35.872124 Å^3
• 极化表面积: 109.93 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: 7
• 质子供体: 1
• Log P: 0.69
• LOG S: -2.49
• 极化表面积: 109.93 Å^2
• 可自由旋转的化学键: 3