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

• ChemBase编号: 355203
• 分子式: C14H18N4O
• 平均质量: 258.31892
• 单一同位素质量: 258.14806122
• SMILES: n1c(noc1CN1C(C)CCCC1)c1ncccc1
• Canonical SMILES: CC1CCCCN1Cc1onc(n1)c1ccccn1
• InChI: InChI=1S/C14H18N4O/c1-11-6-3-5-9-18(11)10-13-16-14(17-19-13)12-7-2-4-8-15-12/h2,4,7-8,11H,3,5-6,9-10H2,1H3
• InChIKey: XOGJDGLHUZSSOF-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-{5-[(2-methylpiperidin-1-yl)methyl]-1,2,4-oxadiazol-3-yl}pyridine
• IUPAC传统名: 2-{5-[(2-methylpiperidin-1-yl)methyl]-1,2,4-oxadiazol-3-yl}pyridine
• 别名: 2-{5-[(2-methyl-1-piperidinyl)methyl]-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): 0.4175887
• LogD (pH = 7.4): 2.1291382
• Log P: 2.6064959
• 摩尔折射率: 83.9868 cm^3
• 极化性: 28.51533 Å^3
• 极化表面积: 55.05 Å^2
• 可自由旋转的化学键: 3
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 0
• Log P: 1.95
• LOG S: -1.58
• 极化表面积: 55.05 Å^2
• 可自由旋转的化学键: 3