1-[3-(4-methyl-4H-1,2,4-triazol-3-yl)piperidin-1-yl]-3-(3-phenyl-1,2,4-oxadiazol-5-yl)propan-1-one

• ChemBase编号: 658931
• 分子式: C19H22N6O2
• 平均质量: 366.41698
• 单一同位素质量: 366.18042397
• SMILES: n1c(noc1CCC(=O)N1CC(c2n(cnn2)C)CCC1)c1ccccc1
• Canonical SMILES: O=C(N1CCCC(C1)c1nncn1C)CCc1onc(n1)c1ccccc1
• InChI: InChI=1S/C19H22N6O2/c1-24-13-20-22-19(24)15-8-5-11-25(12-15)17(26)10-9-16-21-18(23-27-16)14-6-3-2-4-7-14/h2-4,6-7,13,15H,5,8-12H2,1H3
• InChIKey: SRJUBTUNBACZHH-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-[3-(4-methyl-4H-1,2,4-triazol-3-yl)piperidin-1-yl]-3-(3-phenyl-1,2,4-oxadiazol-5-yl)propan-1-one
• IUPAC传统名: 1-[3-(4-methyl-1,2,4-triazol-3-yl)piperidin-1-yl]-3-(3-phenyl-1,2,4-oxadiazol-5-yl)propan-1-one
• 别名: 3-(4-methyl-4H-1,2,4-triazol-3-yl)-1-[3-(3-phenyl-1,2,4-oxadiazol-5-yl)propanoyl]piperidine

理论计算性质

JChem

• 质子受体: 5
• 质子供体: 0
• LogD (pH = 5.5): 1.371424
• LogD (pH = 7.4): 1.37158
• Log P: 1.3715819
• 摩尔折射率: 113.1854 cm^3
• 极化性: 38.236027 Å^3
• 极化表面积: 89.94 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: 0
• Log P: 1.81
• LOG S: -3.42
• 极化表面积: 89.94 Å^2
• 可自由旋转的化学键: 5