3-[3-(2-methoxyethyl)-1,2,4-oxadiazol-5-yl]-1-[(3-phenyl-1,2-oxazol-5-yl)methyl]piperidine

• ChemBase编号: 736941
• 分子式: C20H24N4O3
• 平均质量: 368.42956
• 单一同位素质量: 368.18484065
• SMILES: n1c(onc1CCOC)C1CN(Cc2cc(no2)c2ccccc2)CCC1
• Canonical SMILES: COCCc1noc(n1)C1CCCN(C1)Cc1onc(c1)c1ccccc1
• InChI: InChI=1S/C20H24N4O3/c1-25-11-9-19-21-20(27-23-19)16-8-5-10-24(13-16)14-17-12-18(22-26-17)15-6-3-2-4-7-15/h2-4,6-7,12,16H,5,8-11,13-14H2,1H3
• InChIKey: VFYFYYYUFASCJB-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 3-[3-(2-methoxyethyl)-1,2,4-oxadiazol-5-yl]-1-[(3-phenyl-1,2-oxazol-5-yl)methyl]piperidine
• IUPAC传统名: 3-[3-(2-methoxyethyl)-1,2,4-oxadiazol-5-yl]-1-[(3-phenyl-1,2-oxazol-5-yl)methyl]piperidine
• 别名: 3-[3-(2-methoxyethyl)-1,2,4-oxadiazol-5-yl]-1-[(3-phenyl-5-isoxazolyl)methyl]piperidine

理论计算性质

JChem

• 质子受体: 5
• 质子供体: 0
• LogD (pH = 5.5): 0.48482376
• LogD (pH = 7.4): 2.2758696
• Log P: 3.1537182
• 摩尔折射率: 103.1606 cm^3
• 极化性: 39.86703 Å^3
• 极化表面积: 77.42 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: 7
• 质子供体: 0
• Log P: 1.37
• LOG S: -2.05
• 极化表面积: 77.42 Å^2
• 可自由旋转的化学键: 7