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

• ChemBase编号: 825022
• 分子式: C17H18N6O2S
• 平均质量: 370.42882
• 单一同位素质量: 370.12119485
• SMILES: n1c(onc1c1ccccc1)C1CN(C(=O)Nc2nc(ns2)C)CCC1
• Canonical SMILES: O=C(N1CCCC(C1)c1onc(n1)c1ccccc1)Nc1snc(n1)C
• InChI: InChI=1S/C17H18N6O2S/c1-11-18-16(26-22-11)20-17(24)23-9-5-8-13(10-23)15-19-14(21-25-15)12-6-3-2-4-7-12/h2-4,6-7,13H,5,8-10H2,1H3,(H,18,20,22,24)
• InChIKey: BXOLQMPVPZVSTJ-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-phenyl-1,2,4-oxadiazol-5-yl)piperidine-1-carboxamide
• IUPAC传统名: N-(3-methyl-1,2,4-thiadiazol-5-yl)-3-(3-phenyl-1,2,4-oxadiazol-5-yl)piperidine-1-carboxamide
• 别名: N-(3-methyl-1,2,4-thiadiazol-5-yl)-3-(3-phenyl-1,2,4-oxadiazol-5-yl)piperidine-1-carboxamide

理论计算性质

JChem

• Acid pKa: 10.234151
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): 3.663817
• LogD (pH = 7.4): 3.6632168
• Log P: 3.6638308
• 摩尔折射率: 110.6206 cm^3
• 极化性: 36.720963 Å^3
• 极化表面积: 97.04 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: 6
• 质子供体: 1
• Log P: 2.09
• LOG S: -3.69
• 极化表面积: 97.04 Å^2
• 可自由旋转的化学键: 3