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

• ChemBase编号: 853204
• 分子式: C19H22N6O2S
• 平均质量: 398.48198
• 单一同位素质量: 398.15249497
• SMILES: c1(nnc(s1)C)c1cc(NC(=O)C2CCN(Cc3nc(no3)C)CC2)ccc1
• Canonical SMILES: Cc1noc(n1)CN1CCC(CC1)C(=O)Nc1cccc(c1)c1nnc(s1)C
• InChI: InChI=1S/C19H22N6O2S/c1-12-20-17(27-24-12)11-25-8-6-14(7-9-25)18(26)21-16-5-3-4-15(10-16)19-23-22-13(2)28-19/h3-5,10,14H,6-9,11H2,1-2H3,(H,21,26)
• InChIKey: RNVLZUXAEOFCDJ-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 13.732844
• 质子受体: 6
• 质子供体: 1
• LogD (pH = 5.5): 0.36802974
• LogD (pH = 7.4): 1.6313758
• Log P: 1.740505
• 摩尔折射率: 120.7009 cm^3
• 极化性: 40.668346 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: 7
• 质子供体: 1
• Log P: 2.05
• LOG S: -3.86
• 极化表面积: 97.04 Å^2
• 可自由旋转的化学键: 5