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

• ChemBase编号: 637147
• 分子式: C20H26N4O4
• 平均质量: 386.44484
• 单一同位素质量: 386.19540533
• SMILES: c1(nc(on1)CC)N1CCC(Oc2cc(C(=O)N3CCOCC3)ccc2)CC1
• Canonical SMILES: CCc1onc(n1)N1CCC(CC1)Oc1cccc(c1)C(=O)N1CCOCC1
• InChI: InChI=1S/C20H26N4O4/c1-2-18-21-20(22-28-18)24-8-6-16(7-9-24)27-17-5-3-4-15(14-17)19(25)23-10-12-26-13-11-23/h3-5,14,16H,2,6-13H2,1H3
• InChIKey: WDDKKPGGYMEYJO-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• 质子受体: 6
• 质子供体: 0
• LogD (pH = 5.5): 1.9934038
• LogD (pH = 7.4): 1.9934052
• Log P: 1.9934052
• 摩尔折射率: 106.0468 cm^3
• 极化性: 39.15367 Å^3
• 极化表面积: 80.93 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: 6
• 质子供体: 0
• Log P: 0.36
• LOG S: -2.33
• 极化表面积: 80.93 Å^2
• 可自由旋转的化学键: 5