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

• ChemBase编号: 774450
• 分子式: C19H28N4O2
• 平均质量: 344.45122
• 单一同位素质量: 344.22122616
• SMILES: n1c(onc1CCC(C)C)CN1CCC(CC1)OCc1ncccc1
• Canonical SMILES: CC(CCc1noc(n1)CN1CCC(CC1)OCc1ccccn1)C
• InChI: InChI=1S/C19H28N4O2/c1-15(2)6-7-18-21-19(25-22-18)13-23-11-8-17(9-12-23)24-14-16-5-3-4-10-20-16/h3-5,10,15,17H,6-9,11-14H2,1-2H3
• InChIKey: MRHTXISMKGOQBH-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• 质子受体: 5
• 质子供体: 0
• LogD (pH = 5.5): 1.4656174
• LogD (pH = 7.4): 2.6744266
• Log P: 2.7667964
• 摩尔折射率: 97.9547 cm^3
• 极化性: 37.638237 Å^3
• 极化表面积: 64.28 Å^2
• 可自由旋转的化学键: 8
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 6
• 质子供体: 0
• Log P: 1.88
• LOG S: -3.07
• 极化表面积: 64.28 Å^2
• 可自由旋转的化学键: 7