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

• ChemBase编号: 753355
• 分子式: C18H21N3O2S
• 平均质量: 343.44324
• 单一同位素质量: 343.13544793
• SMILES: c1(nnc(o1)CN1C(CCc2sccc2)CCCC1)c1occc1
• Canonical SMILES: C1CCC(N(C1)Cc1nnc(o1)c1ccco1)CCc1cccs1
• InChI: InChI=1S/C18H21N3O2S/c1-2-10-21(14(5-1)8-9-15-6-4-12-24-15)13-17-19-20-18(23-17)16-7-3-11-22-16/h3-4,6-7,11-12,14H,1-2,5,8-10,13H2
• InChIKey: XRDFAIREEISZTI-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• 质子受体: 3
• 质子供体: 0
• LogD (pH = 5.5): 0.9352457
• LogD (pH = 7.4): 2.690199
• Log P: 3.334983
• 摩尔折射率: 105.1705 cm^3
• 极化性: 36.301888 Å^3
• 极化表面积: 55.3 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: 5
• 质子供体: 0
• Log P: 2.79
• LOG S: -3.08
• 极化表面积: 55.3 Å^2
• 可自由旋转的化学键: 6