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

• ChemBase编号: 505623
• 分子式: C14H21N5O
• 平均质量: 275.34944
• 单一同位素质量: 275.17461032
• SMILES: c1(oc(nn1)C)N1CCC(CCn2c(ncc2)C)CC1
• Canonical SMILES: Cc1nnc(o1)N1CCC(CC1)CCn1ccnc1C
• InChI: InChI=1S/C14H21N5O/c1-11-15-6-10-18(11)7-3-13-4-8-19(9-5-13)14-17-16-12(2)20-14/h6,10,13H,3-5,7-9H2,1-2H3
• InChIKey: XEBATFNXPTUVCY-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): -0.27750027
• LogD (pH = 7.4): 0.49033618
• Log P: 0.7354131
• 摩尔折射率: 78.6354 cm^3
• 极化性: 28.62203 Å^3
• 极化表面积: 59.98 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: 4
• 质子供体: 0
• Log P: -0.07
• LOG S: -3.66
• 极化表面积: 59.98 Å^2
• 可自由旋转的化学键: 4