1-[(3-benzyl-1,2,4-oxadiazol-5-yl)methyl]-3-(4-methyl-4H-1,2,4-triazol-3-yl)piperidine

• ChemBase编号: 613118
• 分子式: C18H22N6O
• 平均质量: 338.40688
• 单一同位素质量: 338.18550935
• SMILES: c1(n(cnn1)C)C1CN(Cc2nc(no2)Cc2ccccc2)CCC1
• Canonical SMILES: Cn1cnnc1C1CCCN(C1)Cc1onc(n1)Cc1ccccc1
• InChI: InChI=1S/C18H22N6O/c1-23-13-19-21-18(23)15-8-5-9-24(11-15)12-17-20-16(22-25-17)10-14-6-3-2-4-7-14/h2-4,6-7,13,15H,5,8-12H2,1H3
• InChIKey: LXYIZUPFRSFPTK-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• 质子受体: 5
• 质子供体: 0
• LogD (pH = 5.5): 0.16553397
• LogD (pH = 7.4): 1.5814462
• Log P: 1.750226
• 摩尔折射率: 98.0407 cm^3
• 极化性: 35.857723 Å^3
• 极化表面积: 72.87 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: 0
• Log P: 0.31
• LOG S: -2.98
• 极化表面积: 72.87 Å^2
• 可自由旋转的化学键: 5