2-ethyl-4-{[3-(3-phenyl-1,2,4-oxadiazol-5-yl)piperidin-1-yl]methyl}pyrimidine

• ChemBase编号: 718928
• 分子式: C20H23N5O
• 平均质量: 349.42952
• 单一同位素质量: 349.19026038
• SMILES: n1c(onc1c1ccccc1)C1CN(Cc2nc(ncc2)CC)CCC1
• Canonical SMILES: CCc1nccc(n1)CN1CCCC(C1)c1onc(n1)c1ccccc1
• InChI: InChI=1S/C20H23N5O/c1-2-18-21-11-10-17(22-18)14-25-12-6-9-16(13-25)20-23-19(24-26-20)15-7-4-3-5-8-15/h3-5,7-8,10-11,16H,2,6,9,12-14H2,1H3
• InChIKey: YQKYAYPYQUTNMZ-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-ethyl-4-{[3-(3-phenyl-1,2,4-oxadiazol-5-yl)piperidin-1-yl]methyl}pyrimidine
• IUPAC传统名: 2-ethyl-4-{[3-(3-phenyl-1,2,4-oxadiazol-5-yl)piperidin-1-yl]methyl}pyrimidine
• 别名: 2-ethyl-4-{[3-(3-phenyl-1,2,4-oxadiazol-5-yl)piperidin-1-yl]methyl}pyrimidine

理论计算性质

JChem

• 质子受体: 5
• 质子供体: 0
• LogD (pH = 5.5): 2.0066693
• LogD (pH = 7.4): 3.6664004
• Log P: 4.047495
• 摩尔折射率: 112.1042 cm^3
• 极化性: 38.890034 Å^3
• 极化表面积: 67.94 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: 6
• 质子供体: 0
• Log P: 2.67
• LOG S: -3.02
• 极化表面积: 67.94 Å^2
• 可自由旋转的化学键: 5