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

• ChemBase编号: 765184
• 分子式: C16H28N4O3
• 平均质量: 324.41852
• 单一同位素质量: 324.21614078
• SMILES: n1c(onc1COC)CN1C(CCN2CCOCC2)CCCC1
• Canonical SMILES: COCc1noc(n1)CN1CCCCC1CCN1CCOCC1
• InChI: InChI=1S/C16H28N4O3/c1-21-13-15-17-16(23-18-15)12-20-6-3-2-4-14(20)5-7-19-8-10-22-11-9-19/h14H,2-13H2,1H3
• InChIKey: RVGSVUMVVVDXSE-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• 质子受体: 6
• 质子供体: 0
• LogD (pH = 5.5): -1.7909257
• LogD (pH = 7.4): 0.25666082
• Log P: 0.81178784
• 摩尔折射率: 89.3928 cm^3
• 极化性: 34.22494 Å^3
• 极化表面积: 63.86 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: 0.56
• LOG S: -1.04
• 极化表面积: 63.86 Å^2
• 可自由旋转的化学键: 7