4-[5-(1-cyclohexylpiperidin-4-yl)-1,2,4-oxadiazol-3-yl]pyridine

• ChemBase编号: 496360
• 分子式: C18H24N4O
• 平均质量: 312.40936
• 单一同位素质量: 312.19501141
• SMILES: n1c(noc1C1CCN(CC1)C1CCCCC1)c1ccncc1
• Canonical SMILES: C1CCC(CC1)N1CCC(CC1)c1onc(n1)c1ccncc1
• InChI: InChI=1S/C18H24N4O/c1-2-4-16(5-3-1)22-12-8-15(9-13-22)18-20-17(21-23-18)14-6-10-19-11-7-14/h6-7,10-11,15-16H,1-5,8-9,12-13H2
• InChIKey: SSYNHXXGXJWEFH-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 4-[5-(1-cyclohexylpiperidin-4-yl)-1,2,4-oxadiazol-3-yl]pyridine
• IUPAC传统名: 4-[5-(1-cyclohexylpiperidin-4-yl)-1,2,4-oxadiazol-3-yl]pyridine
• 别名: 4-[5-(1-cyclohexyl-4-piperidinyl)-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): -0.2577887
• LogD (pH = 7.4): 1.0951995
• Log P: 3.2438989
• 摩尔折射率: 101.1095 cm^3
• 极化性: 35.066147 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: 3.67
• LOG S: -3.6
• 极化表面积: 55.05 Å^2
• 可自由旋转的化学键: 3