2-[3-(propan-2-yl)-1,2,4-oxadiazol-5-yl]-N-[3-(4H-1,2,4-triazol-4-yl)phenyl]piperidine-1-carboxamide

• ChemBase编号: 465882
• 分子式: C19H23N7O2
• 平均质量: 381.43162
• 单一同位素质量: 381.19132301
• SMILES: n1c(onc1C(C)C)C1N(C(=O)Nc2cc(n3cnnc3)ccc2)CCCC1
• Canonical SMILES: O=C(N1CCCCC1c1onc(n1)C(C)C)Nc1cccc(c1)n1cnnc1
• InChI: InChI=1S/C19H23N7O2/c1-13(2)17-23-18(28-24-17)16-8-3-4-9-26(16)19(27)22-14-6-5-7-15(10-14)25-11-20-21-12-25/h5-7,10-13,16H,3-4,8-9H2,1-2H3,(H,22,27)
• InChIKey: UHKIMOPQNIFTIZ-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 13.147042
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): 2.474008
• LogD (pH = 7.4): 2.4741411
• Log P: 2.4741435
• 摩尔折射率: 117.8245 cm^3
• 极化性: 39.364628 Å^3
• 极化表面积: 101.97 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: 6
• 质子供体: 1
• Log P: 1.02
• LOG S: -2.85
• 极化表面积: 101.97 Å^2
• 可自由旋转的化学键: 4