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

• ChemBase编号: 540963
• 分子式: C17H24N4O
• 平均质量: 300.39866
• 单一同位素质量: 300.19501141
• SMILES: n1c(noc1C(C)(C)C)CN1C(c2ncccc2)CCCC1
• Canonical SMILES: CC(c1onc(n1)CN1CCCCC1c1ccccn1)(C)C
• InChI: InChI=1S/C17H24N4O/c1-17(2,3)16-19-15(20-22-16)12-21-11-7-5-9-14(21)13-8-4-6-10-18-13/h4,6,8,10,14H,5,7,9,11-12H2,1-3H3
• InChIKey: NVDLZQCUEYUFJD-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): 3.6871815
• LogD (pH = 7.4): 3.799125
• Log P: 3.8007574
• 摩尔折射率: 86.6914 cm^3
• 极化性: 33.25951 Å^3
• 极化表面积: 55.05 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: 5
• 质子供体: 0
• Log P: 2.3
• LOG S: -1.05
• 极化表面积: 55.05 Å^2
• 可自由旋转的化学键: 4