4-{5-[1-(furan-2-ylmethyl)piperidin-3-yl]-1,2,4-oxadiazol-3-yl}pyridine

• ChemBase编号: 846805
• 分子式: C17H18N4O2
• 平均质量: 310.35042
• 单一同位素质量: 310.14297584
• SMILES: n1c(onc1c1ccncc1)C1CN(Cc2occc2)CCC1
• Canonical SMILES: C1CN(Cc2ccco2)CC(C1)c1onc(n1)c1ccncc1
• InChI: InChI=1S/C17H18N4O2/c1-3-14(11-21(9-1)12-15-4-2-10-22-15)17-19-16(20-23-17)13-5-7-18-8-6-13/h2,4-8,10,14H,1,3,9,11-12H2
• InChIKey: DRTIEEVAOGQAPW-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 4-{5-[1-(furan-2-ylmethyl)piperidin-3-yl]-1,2,4-oxadiazol-3-yl}pyridine
• IUPAC传统名: 4-{5-[1-(furan-2-ylmethyl)piperidin-3-yl]-1,2,4-oxadiazol-3-yl}pyridine
• 别名: 4-{5-[1-(2-furylmethyl)-3-piperidinyl]-1,2,4-oxadiazol-3-yl}pyridine

理论计算性质

Provided by Chembridge

• LOG S: -2.43
• 极化表面积: 68.19 Å^2
• 可自由旋转的化学键: 4
• 质子受体: 6
• 质子供体: 0
• Log P: 2.31

JChem

• 摩尔折射率: 96.9448 cm^3
• 极化性: 33.047012 Å^3
• 极化表面积: 68.19 Å^2
• 可自由旋转的化学键: 4
• 里宾斯基五规则: true
• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): -0.5827514
• LogD (pH = 7.4): 1.1673334
• Log P: 2.4747741