1-[(2-methyl-1,3-oxazol-4-yl)methyl]-2-[2-(thiophen-2-yl)ethyl]piperidine

• ChemBase编号: 349728
• 分子式: C16H22N2OS
• 平均质量: 290.42368
• 单一同位素质量: 290.14528433
• SMILES: n1c(coc1C)CN1C(CCc2sccc2)CCCC1
• Canonical SMILES: Cc1occ(n1)CN1CCCCC1CCc1cccs1
• InChI: InChI=1S/C16H22N2OS/c1-13-17-14(12-19-13)11-18-9-3-2-5-15(18)7-8-16-6-4-10-20-16/h4,6,10,12,15H,2-3,5,7-9,11H2,1H3
• InChIKey: QYNJDBLUKHAKLM-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-[(2-methyl-1,3-oxazol-4-yl)methyl]-2-[2-(thiophen-2-yl)ethyl]piperidine
• IUPAC传统名: 1-[(2-methyl-1,3-oxazol-4-yl)methyl]-2-[2-(thiophen-2-yl)ethyl]piperidine
• 别名: 1-[(2-methyl-1,3-oxazol-4-yl)methyl]-2-[2-(2-thienyl)ethyl]piperidine

理论计算性质

JChem

• 质子受体: 2
• 质子供体: 0
• LogD (pH = 5.5): 0.9710495
• LogD (pH = 7.4): 2.7211561
• Log P: 3.341788
• 摩尔折射率: 82.0533 cm^3
• 极化性: 31.76157 Å^3
• 极化表面积: 29.27 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: 3
• 质子供体: 0
• Log P: 2.9
• LOG S: -2.79
• 极化表面积: 29.27 Å^2
• 可自由旋转的化学键: 5