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

• ChemBase编号: 648039
• 分子式: C14H20N6O2S
• 平均质量: 336.4126
• 单一同位素质量: 336.13684491
• SMILES: n1c(onc1C(C)C)C1N(C(=O)Nc2nc(ns2)C)CCCC1
• Canonical SMILES: O=C(N1CCCCC1c1onc(n1)C(C)C)Nc1snc(n1)C
• InChI: InChI=1S/C14H20N6O2S/c1-8(2)11-16-12(22-18-11)10-6-4-5-7-20(10)14(21)17-13-15-9(3)19-23-13/h8,10H,4-7H2,1-3H3,(H,15,17,19,21)
• InChIKey: XCYNSSJNWUNOQJ-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 10.212804
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): 3.2963715
• LogD (pH = 7.4): 3.2957408
• Log P: 3.2963855
• 摩尔折射率: 88.7793 cm^3
• 极化性: 31.980377 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: 1.42
• LOG S: -2.86
• 极化表面积: 97.04 Å^2
• 可自由旋转的化学键: 3