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

• ChemBase编号: 483733
• 分子式: C18H26N4O3
• 平均质量: 346.42404
• 单一同位素质量: 346.20049071
• SMILES: c1(c2nc(no2)CC2CCN(CC2)C)cc(oc1)CN1CCOCC1
• Canonical SMILES: CN1CCC(CC1)Cc1noc(n1)c1coc(c1)CN1CCOCC1
• InChI: InChI=1S/C18H26N4O3/c1-21-4-2-14(3-5-21)10-17-19-18(25-20-17)15-11-16(24-13-15)12-22-6-8-23-9-7-22/h11,13-14H,2-10,12H2,1H3
• InChIKey: PSDUCKOWELJBTD-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• 质子受体: 5
• 质子供体: 0
• LogD (pH = 5.5): -2.3043582
• LogD (pH = 7.4): 0.1751641
• Log P: 1.6676584
• 摩尔折射率: 106.7096 cm^3
• 极化性: 36.911568 Å^3
• 极化表面积: 67.77 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: 7
• 质子供体: 0
• Log P: 0.95
• LOG S: -1.53
• 极化表面积: 67.77 Å^2
• 可自由旋转的化学键: 5