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

• ChemBase编号: 857987
• 分子式: C18H26N4O3
• 平均质量: 346.42404
• 单一同位素质量: 346.20049071
• SMILES: n1c(noc1CN1C(CCN2CCOCC2)CCCC1)c1occc1
• Canonical SMILES: O1CCN(CC1)CCC1CCCCN1Cc1onc(n1)c1ccco1
• InChI: InChI=1S/C18H26N4O3/c1-2-7-22(15(4-1)6-8-21-9-12-23-13-10-21)14-17-19-18(20-25-17)16-5-3-11-24-16/h3,5,11,15H,1-2,4,6-10,12-14H2
• InChIKey: VUGWENHEZFIZFJ-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• 质子受体: 5
• 质子供体: 0
• LogD (pH = 5.5): -1.0182645
• LogD (pH = 7.4): 1.164434
• Log P: 1.9402933
• 摩尔折射率: 106.117 cm^3
• 极化性: 36.996628 Å^3
• 极化表面积: 67.77 Å^2
• 可自由旋转的化学键: 6
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 7
• 质子供体: 0
• Log P: 2.02
• LOG S: -2.44
• 极化表面积: 67.77 Å^2
• 可自由旋转的化学键: 6