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

• ChemBase编号: 319884
• 分子式: C15H23N5OS
• 平均质量: 321.44102
• 单一同位素质量: 321.16233138
• SMILES: n1c(onc1CSC)CN1C(CCn2nccc2)CCCC1
• Canonical SMILES: CSCc1noc(n1)CN1CCCCC1CCn1cccn1
• InChI: InChI=1S/C15H23N5OS/c1-22-12-14-17-15(21-18-14)11-19-8-3-2-5-13(19)6-10-20-9-4-7-16-20/h4,7,9,13H,2-3,5-6,8,10-12H2,1H3
• InChIKey: XTDCKAMXDDDUSC-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): 0.34657145
• LogD (pH = 7.4): 1.8208407
• Log P: 2.022261
• 摩尔折射率: 101.3184 cm^3
• 极化性: 34.04588 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: 1.87
• LOG S: -2.13
• 极化表面积: 59.98 Å^2
• 可自由旋转的化学键: 7