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

• ChemBase编号: 376277
• 分子式: C16H25N5OS
• 平均质量: 335.4676
• 单一同位素质量: 335.17798145
• SMILES: n1c(onc1CSC)CN1C(CCc2n(ccn2)C)CCCC1
• Canonical SMILES: CSCc1noc(n1)CN1CCCCC1CCc1nccn1C
• InChI: InChI=1S/C16H25N5OS/c1-20-10-8-17-15(20)7-6-13-5-3-4-9-21(13)11-16-18-14(12-23-2)19-22-16/h8,10,13H,3-7,9,11-12H2,1-2H3
• InChIKey: YFZURTKNWYTVPW-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): -0.53706884
• LogD (pH = 7.4): 1.8254385
• Log P: 2.2487185
• 摩尔折射率: 94.7061 cm^3
• 极化性: 35.812534 Å^3
• 极化表面积: 59.98 Å^2
• 可自由旋转的化学键: 7
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 0
• Log P: 1.57
• LOG S: -1.98
• 极化表面积: 59.98 Å^2
• 可自由旋转的化学键: 7