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

• ChemBase编号: 554116
• 分子式: C15H20N4O2
• 平均质量: 288.3449
• 单一同位素质量: 288.1586259
• SMILES: n1c(noc1CN1C(COC)CCCC1)c1ncccc1
• Canonical SMILES: COCC1CCCCN1Cc1onc(n1)c1ccccn1
• InChI: InChI=1S/C15H20N4O2/c1-20-11-12-6-3-5-9-19(12)10-14-17-15(18-21-14)13-7-2-4-8-16-13/h2,4,7-8,12H,3,5-6,9-11H2,1H3
• InChIKey: VVRWAEMWJNHPHK-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• 质子受体: 5
• 质子供体: 0
• LogD (pH = 5.5): 0.25658378
• LogD (pH = 7.4): 1.8451676
• Log P: 2.137646
• 摩尔折射率: 90.2817 cm^3
• 极化性: 31.054186 Å^3
• 极化表面积: 64.28 Å^2
• 可自由旋转的化学键: 5
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 6
• 质子供体: 0
• Log P: 1.41
• LOG S: -1.13
• 极化表面积: 64.28 Å^2
• 可自由旋转的化学键: 4