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

• ChemBase编号: 534325
• 分子式: C17H18N6O2S
• 平均质量: 370.42882
• 单一同位素质量: 370.12119485
• SMILES: n1c(noc1C1CCN(C(=O)Nc2sc(nn2)C)CC1)c1ccccc1
• Canonical SMILES: O=C(N1CCC(CC1)c1onc(n1)c1ccccc1)Nc1nnc(s1)C
• InChI: InChI=1S/C17H18N6O2S/c1-11-20-21-16(26-11)19-17(24)23-9-7-13(8-10-23)15-18-14(22-25-15)12-5-3-2-4-6-12/h2-6,13H,7-10H2,1H3,(H,19,21,24)
• InChIKey: SBQOYNDCQJNISP-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 10.307119
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): 2.5306304
• LogD (pH = 7.4): 2.5301194
• Log P: 2.5306382
• 摩尔折射率: 110.9004 cm^3
• 极化性: 36.71821 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: 1.8
• LOG S: -3.44
• 极化表面积: 97.04 Å^2
• 可自由旋转的化学键: 3