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

• ChemBase编号: 645137
• 分子式: C20H27FN4O
• 平均质量: 358.4529832
• 单一同位素质量: 358.21688972
• SMILES: n1c(oc(n1)CN1C(CCN2CCCC2)CCCC1)c1cc(F)ccc1
• Canonical SMILES: Fc1cccc(c1)c1nnc(o1)CN1CCCCC1CCN1CCCC1
• InChI: InChI=1S/C20H27FN4O/c21-17-7-5-6-16(14-17)20-23-22-19(26-20)15-25-12-2-1-8-18(25)9-13-24-10-3-4-11-24/h5-7,14,18H,1-4,8-13,15H2
• InChIKey: WEMFKCPWJYUBRU-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-{[5-(3-fluorophenyl)-1,3,4-oxadiazol-2-yl]methyl}-2-[2-(pyrrolidin-1-yl)ethyl]piperidine
• IUPAC传统名: 1-{[5-(3-fluorophenyl)-1,3,4-oxadiazol-2-yl]methyl}-2-[2-(pyrrolidin-1-yl)ethyl]piperidine
• 别名: 1-{[5-(3-fluorophenyl)-1,3,4-oxadiazol-2-yl]methyl}-2-[2-(1-pyrrolidinyl)ethyl]piperidine

理论计算性质

JChem

• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): -1.9327813
• LogD (pH = 7.4): 0.07616261
• Log P: 2.531256
• 摩尔折射率: 112.409 cm^3
• 极化性: 39.061737 Å^3
• 极化表面积: 45.4 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: 2.86
• LOG S: -3.25
• 极化表面积: 45.4 Å^2
• 可自由旋转的化学键: 6