4-(2-{3-[(1-methylpiperidin-4-yl)methyl]-1,2,4-oxadiazol-5-yl}phenyl)morpholine

• ChemBase编号: 513825
• 分子式: C19H26N4O2
• 平均质量: 342.43534
• 单一同位素质量: 342.20557609
• SMILES: c1(nc(no1)CC1CCN(CC1)C)c1c(N2CCOCC2)cccc1
• Canonical SMILES: CN1CCC(CC1)Cc1noc(n1)c1ccccc1N1CCOCC1
• InChI: InChI=1S/C19H26N4O2/c1-22-8-6-15(7-9-22)14-18-20-19(25-21-18)16-4-2-3-5-17(16)23-10-12-24-13-11-23/h2-5,15H,6-14H2,1H3
• InChIKey: ZTQVGDABFQQHOY-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• 质子受体: 5
• 质子供体: 0
• LogD (pH = 5.5): -0.29057205
• LogD (pH = 7.4): 1.4169834
• Log P: 2.8824856
• 摩尔折射率: 110.2046 cm^3
• 极化性: 37.791973 Å^3
• 极化表面积: 54.63 Å^2
• 可自由旋转的化学键: 4
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 0
• Log P: 1.78
• LOG S: -2.21
• 极化表面积: 54.63 Å^2
• 可自由旋转的化学键: 4