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

• ChemBase编号: 655491
• 分子式: C19H22N6O2S
• 平均质量: 398.48198
• 单一同位素质量: 398.15249497
• SMILES: n1c(NC(=O)N2CC(c3nc(no3)C(C)C)CCC2)snc1c1ccccc1
• Canonical SMILES: O=C(N1CCCC(C1)c1onc(n1)C(C)C)Nc1snc(n1)c1ccccc1
• InChI: InChI=1S/C19H22N6O2S/c1-12(2)15-20-17(27-23-15)14-9-6-10-25(11-14)19(26)22-18-21-16(24-28-18)13-7-4-3-5-8-13/h3-5,7-8,12,14H,6,9-11H2,1-2H3,(H,21,22,24,26)
• InChIKey: OWIODKGHVREQKC-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 10.218969
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): 4.849453
• LogD (pH = 7.4): 4.8488264
• Log P: 4.849462
• 摩尔折射率: 119.822 cm^3
• 极化性: 40.383057 Å^3
• 极化表面积: 97.04 Å^2
• 可自由旋转的化学键: 4
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 6
• 质子供体: 1
• Log P: 3.02
• LOG S: -4.68
• 极化表面积: 97.04 Å^2
• 可自由旋转的化学键: 4