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

• ChemBase编号: 339502
• 分子式: C17H18N4O2
• 平均质量: 310.35042
• 单一同位素质量: 310.14297584
• SMILES: n1c(noc1C1CCN(Cc2occc2)CC1)c1ccncc1
• Canonical SMILES: n1ccc(cc1)c1noc(n1)C1CCN(CC1)Cc1ccco1
• InChI: InChI=1S/C17H18N4O2/c1-2-15(22-11-1)12-21-9-5-14(6-10-21)17-19-16(20-23-17)13-3-7-18-8-4-13/h1-4,7-8,11,14H,5-6,9-10,12H2
• InChIKey: OIKYMGDJVFRWRT-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): -0.18925431
• LogD (pH = 7.4): 1.591434
• Log P: 2.3288345
• 摩尔折射率: 97.0988 cm^3
• 极化性: 33.047123 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

Provided by Chembridge

• 质子受体: 6
• 质子供体: 0
• Log P: 2.2
• LOG S: -2.33
• 极化表面积: 68.19 Å^2
• 可自由旋转的化学键: 4