4-{2-methyl-1-[4-(1,2,4-oxadiazol-3-yl)piperidin-1-yl]propan-2-yl}morpholine

• ChemBase编号: 617401
• 分子式: C15H26N4O2
• 平均质量: 294.39254
• 单一同位素质量: 294.20557609
• SMILES: n1c(noc1)C1CCN(CC(N2CCOCC2)(C)C)CC1
• Canonical SMILES: CC(N1CCOCC1)(CN1CCC(CC1)c1nocn1)C
• InChI: InChI=1S/C15H26N4O2/c1-15(2,19-7-9-20-10-8-19)11-18-5-3-13(4-6-18)14-16-12-21-17-14/h12-13H,3-11H2,1-2H3
• InChIKey: IOGDYMYLMJUAFX-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• 质子受体: 5
• 质子供体: 0
• LogD (pH = 5.5): -2.3558033
• LogD (pH = 7.4): -0.65814954
• Log P: 0.97366977
• 摩尔折射率: 83.1754 cm^3
• 极化性: 31.599895 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: 6
• 质子供体: 0
• Log P: 0.57
• LOG S: -0.83
• 极化表面积: 54.63 Å^2
• 可自由旋转的化学键: 4