1-(5-ethyl-1,2,4-oxadiazol-3-yl)-4-[4-(piperidine-1-carbonyl)phenoxy]piperidine

• ChemBase编号: 666989
• 分子式: C21H28N4O3
• 平均质量: 384.47202
• 单一同位素质量: 384.21614078
• SMILES: c1(nc(on1)CC)N1CCC(CC1)Oc1ccc(C(=O)N2CCCCC2)cc1
• Canonical SMILES: CCc1onc(n1)N1CCC(CC1)Oc1ccc(cc1)C(=O)N1CCCCC1
• InChI: InChI=1S/C21H28N4O3/c1-2-19-22-21(23-28-19)25-14-10-18(11-15-25)27-17-8-6-16(7-9-17)20(26)24-12-4-3-5-13-24/h6-9,18H,2-5,10-15H2,1H3
• InChIKey: RIVVEUPCLSXXLJ-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-(5-ethyl-1,2,4-oxadiazol-3-yl)-4-[4-(piperidine-1-carbonyl)phenoxy]piperidine
• IUPAC传统名: 1-(5-ethyl-1,2,4-oxadiazol-3-yl)-4-[4-(piperidine-1-carbonyl)phenoxy]piperidine
• 别名: 1-(5-ethyl-1,2,4-oxadiazol-3-yl)-4-[4-(piperidin-1-ylcarbonyl)phenoxy]piperidine

理论计算性质

JChem

• 质子受体: 5
• 质子供体: 0
• LogD (pH = 5.5): 3.0622702
• LogD (pH = 7.4): 3.0622718
• Log P: 3.0622718
• 摩尔折射率: 109.1143 cm^3
• 极化性: 40.26299 Å^3
• 极化表面积: 71.7 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: 5
• 质子供体: 0
• Log P: 1.87
• LOG S: -3.6
• 极化表面积: 71.7 Å^2
• 可自由旋转的化学键: 5