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

• ChemBase编号: 857466
• 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(Oc2c(C(=O)N3CCCCC3)cccc2)CC1
• Canonical SMILES: CCc1onc(n1)N1CCC(CC1)Oc1ccccc1C(=O)N1CCCCC1
• InChI: InChI=1S/C21H28N4O3/c1-2-19-22-21(23-28-19)25-14-10-16(11-15-25)27-18-9-5-4-8-17(18)20(26)24-12-6-3-7-13-24/h4-5,8-9,16H,2-3,6-7,10-15H2,1H3
• InChIKey: ACSIDSIIDUEOSL-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-(5-ethyl-1,2,4-oxadiazol-3-yl)-4-[2-(piperidine-1-carbonyl)phenoxy]piperidine
• IUPAC传统名: 1-(5-ethyl-1,2,4-oxadiazol-3-yl)-4-[2-(piperidine-1-carbonyl)phenoxy]piperidine
• 别名: 1-(5-ethyl-1,2,4-oxadiazol-3-yl)-4-[2-(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): 3.0622704
• LogD (pH = 7.4): 3.0622718
• Log P: 3.0622718
• 摩尔折射率: 109.1143 cm^3
• 极化性: 40.265636 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: 1.62
• LOG S: -3.39
• 极化表面积: 71.7 Å^2
• 可自由旋转的化学键: 5