3-[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: 755963
• 分子式: C19H23N7O2
• 平均质量: 381.43162
• 单一同位素质量: 381.19132301
• SMILES: n1c(onc1C(C)C)C1CN(C(=O)Nc2cc(n3cnnc3)ccc2)CCC1
• Canonical SMILES: O=C(N1CCCC(C1)c1onc(n1)C(C)C)Nc1cccc(c1)n1cnnc1
• InChI: InChI=1S/C19H23N7O2/c1-13(2)17-23-18(28-24-17)14-5-4-8-25(10-14)19(27)22-15-6-3-7-16(9-15)26-11-20-21-12-26/h3,6-7,9,11-14H,4-5,8,10H2,1-2H3,(H,22,27)
• InChIKey: XGRRZBGWDGTYFB-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 3-[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: 3-(3-isopropyl-1,2,4-oxadiazol-5-yl)-N-[3-(1,2,4-triazol-4-yl)phenyl]piperidine-1-carboxamide
• 别名: 3-(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: 13.217983
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): 2.1837451
• LogD (pH = 7.4): 2.1838782
• Log P: 2.1838806
• 摩尔折射率: 118.0805 cm^3
• 极化性: 39.36549 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: 0.98
• LOG S: -2.82
• 极化表面积: 101.97 Å^2
• 可自由旋转的化学键: 4