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

• ChemBase编号: 424505
• 分子式: C19H21N5O2S
• 平均质量: 383.46734
• 单一同位素质量: 383.14159594
• SMILES: C(=O)(N1C(c2nccs2)CCCC1)Nc1cc(c2nc(no2)CC)ccc1
• Canonical SMILES: CCc1noc(n1)c1cccc(c1)NC(=O)N1CCCCC1c1nccs1
• InChI: InChI=1S/C19H21N5O2S/c1-2-16-22-17(26-23-16)13-6-5-7-14(12-13)21-19(25)24-10-4-3-8-15(24)18-20-9-11-27-18/h5-7,9,11-12,15H,2-4,8,10H2,1H3,(H,21,25)
• InChIKey: OPHPEVPCLUAKMQ-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 13.013091
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 3.9830022
• LogD (pH = 7.4): 3.9831672
• Log P: 3.9831703
• 摩尔折射率: 115.3954 cm^3
• 极化性: 39.372524 Å^3
• 极化表面积: 84.15 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: 5
• 质子供体: 1
• Log P: 2.99
• LOG S: -4.55
• 极化表面积: 84.15 Å^2
• 可自由旋转的化学键: 4