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

• ChemBase编号: 582805
• 分子式: C14H16Cl2N4O
• 平均质量: 327.20904
• 单一同位素质量: 326.07011651
• SMILES: n1c(noc1C)C1CCN(Cc2c(Cl)cncc2Cl)CC1
• Canonical SMILES: Cc1onc(n1)C1CCN(CC1)Cc1c(Cl)cncc1Cl
• InChI: InChI=1S/C14H16Cl2N4O/c1-9-18-14(19-21-9)10-2-4-20(5-3-10)8-11-12(15)6-17-7-13(11)16/h6-7,10H,2-5,8H2,1H3
• InChIKey: UGKLFGQBOLRGHE-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): 1.5234128
• LogD (pH = 7.4): 2.50747
• Log P: 2.558275
• 摩尔折射率: 83.5308 cm^3
• 极化性: 31.526615 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: 2.0
• LOG S: -2.29
• 极化表面积: 55.05 Å^2
• 可自由旋转的化学键: 3