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

• ChemBase编号: 335103
• 分子式: C19H22N6O2S
• 平均质量: 398.48198
• 单一同位素质量: 398.15249497
• SMILES: c1(nc(on1)CC)N1CCC(C(=O)Nc2cc(c3nnc(s3)C)ccc2)CC1
• Canonical SMILES: CCc1onc(n1)N1CCC(CC1)C(=O)Nc1cccc(c1)c1nnc(s1)C
• InChI: InChI=1S/C19H22N6O2S/c1-3-16-21-19(24-27-16)25-9-7-13(8-10-25)17(26)20-15-6-4-5-14(11-15)18-23-22-12(2)28-18/h4-6,11,13H,3,7-10H2,1-2H3,(H,20,26)
• InChIKey: WBZSGRMDNNPBJD-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-(5-methyl-1,3,4-thiadiazol-2-yl)phenyl]piperidine-4-carboxamide
• IUPAC传统名: 1-(5-ethyl-1,2,4-oxadiazol-3-yl)-N-[3-(5-methyl-1,3,4-thiadiazol-2-yl)phenyl]piperidine-4-carboxamide
• 别名: 1-(5-ethyl-1,2,4-oxadiazol-3-yl)-N-[3-(5-methyl-1,3,4-thiadiazol-2-yl)phenyl]piperidine-4-carboxamide

理论计算性质

JChem

• Acid pKa: 13.732824
• 质子受体: 6
• 质子供体: 1
• LogD (pH = 5.5): 2.6919878
• LogD (pH = 7.4): 2.6919954
• Log P: 2.6919956
• 摩尔折射率: 121.649 cm^3
• 极化性: 40.289516 Å^3
• 极化表面积: 97.04 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: 6
• 质子供体: 1
• Log P: 1.88
• LOG S: -3.71
• 极化表面积: 97.04 Å^2
• 可自由旋转的化学键: 5