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

• ChemBase编号: 673972
• 分子式: C19H21N5O2S
• 平均质量: 383.46734
• 单一同位素质量: 383.14159594
• SMILES: c1(nc(on1)CC)N1CCC(C(=O)Nc2cc(c3ncsc3)ccc2)CC1
• Canonical SMILES: CCc1onc(n1)N1CCC(CC1)C(=O)Nc1cccc(c1)c1cscn1
• InChI: InChI=1S/C19H21N5O2S/c1-2-17-22-19(23-26-17)24-8-6-13(7-9-24)18(25)21-15-5-3-4-14(10-15)16-11-27-12-20-16/h3-5,10-13H,2,6-9H2,1H3,(H,21,25)
• InChIKey: IHZXUCCUQHVCME-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 13.790906
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): 3.4609146
• LogD (pH = 7.4): 3.460982
• Log P: 3.460983
• 摩尔折射率: 106.7481 cm^3
• 极化性: 40.02061 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: 2.13
• LOG S: -3.81
• 极化表面积: 84.15 Å^2
• 可自由旋转的化学键: 5