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

• ChemBase编号: 460854
• 分子式: C19H21N5O2S
• 平均质量: 383.46734
• 单一同位素质量: 383.14159594
• SMILES: c1(nc(on1)CC)N1CC(C(=O)Nc2ccc(c3ncsc3)cc2)CCC1
• Canonical SMILES: CCc1onc(n1)N1CCCC(C1)C(=O)Nc1ccc(cc1)c1cscn1
• InChI: InChI=1S/C19H21N5O2S/c1-2-17-22-19(23-26-17)24-9-3-4-14(10-24)18(25)21-15-7-5-13(6-8-15)16-11-27-12-20-16/h5-8,11-12,14H,2-4,9-10H2,1H3,(H,21,25)
• InChIKey: WKJNPRYEYFDAGD-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 13.646642
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): 3.6168213
• LogD (pH = 7.4): 3.6168895
• Log P: 3.6168904
• 摩尔折射率: 106.5941 cm^3
• 极化性: 40.019062 Å^3
• 极化表面积: 84.15 Å^2
• 可自由旋转的化学键: 5
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 1
• Log P: 2.48
• LOG S: -4.11
• 极化表面积: 84.15 Å^2
• 可自由旋转的化学键: 5