2-(5-{[3-(pyridin-3-ylmethoxy)piperidin-1-yl]methyl}-1,2,4-oxadiazol-3-yl)pyridine

• ChemBase编号: 448604
• 分子式: C19H21N5O2
• 平均质量: 351.40234
• 单一同位素质量: 351.16952494
• SMILES: n1c(noc1CN1CC(OCc2cnccc2)CCC1)c1ncccc1
• Canonical SMILES: c1ccc(nc1)c1noc(n1)CN1CCCC(C1)OCc1cccnc1
• InChI: InChI=1S/C19H21N5O2/c1-2-9-21-17(7-1)19-22-18(26-23-19)13-24-10-4-6-16(12-24)25-14-15-5-3-8-20-11-15/h1-3,5,7-9,11,16H,4,6,10,12-14H2
• InChIKey: KWWNYTKJSNINNM-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-(5-{[3-(pyridin-3-ylmethoxy)piperidin-1-yl]methyl}-1,2,4-oxadiazol-3-yl)pyridine
• IUPAC传统名: 2-(5-{[3-(pyridin-3-ylmethoxy)piperidin-1-yl]methyl}-1,2,4-oxadiazol-3-yl)pyridine
• 别名: 2-(5-{[3-(3-pyridinylmethoxy)-1-piperidinyl]methyl}-1,2,4-oxadiazol-3-yl)pyridine

理论计算性质

JChem

• 质子受体: 6
• 质子供体: 0
• LogD (pH = 5.5): 0.68243223
• LogD (pH = 7.4): 2.0691514
• Log P: 2.2094805
• 摩尔折射率: 108.1364 cm^3
• 极化性: 37.90112 Å^3
• 极化表面积: 77.17 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: 7
• 质子供体: 0
• Log P: 1.28
• LOG S: -2.05
• 极化表面积: 77.17 Å^2
• 可自由旋转的化学键: 6