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

• ChemBase编号: 429321
• 分子式: C18H20N6O2
• 平均质量: 352.3904
• 单一同位素质量: 352.16477391
• SMILES: n1c(onc1C)CC1CCN(C(=O)c2cc(n3cnnc3)ccc2)CC1
• Canonical SMILES: Cc1noc(n1)CC1CCN(CC1)C(=O)c1cccc(c1)n1cnnc1
• InChI: InChI=1S/C18H20N6O2/c1-13-21-17(26-22-13)9-14-5-7-23(8-6-14)18(25)15-3-2-4-16(10-15)24-11-19-20-12-24/h2-4,10-12,14H,5-9H2,1H3
• InChIKey: VPUXTFZVPRDTBZ-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• 质子受体: 5
• 质子供体: 0
• LogD (pH = 5.5): 0.76173383
• LogD (pH = 7.4): 0.7618683
• Log P: 0.76186997
• 摩尔折射率: 109.1469 cm^3
• 极化性: 36.106743 Å^3
• 极化表面积: 89.94 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: 0
• Log P: -0.14
• LOG S: -2.96
• 极化表面积: 89.94 Å^2
• 可自由旋转的化学键: 4