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

• ChemBase编号: 557794
• 分子式: C19H20N4O
• 平均质量: 320.3883
• 单一同位素质量: 320.16371128
• SMILES: n1c(noc1C1CCN(Cc2ncccc2)CC1)c1ccccc1
• Canonical SMILES: c1ccc(nc1)CN1CCC(CC1)c1onc(n1)c1ccccc1
• InChI: InChI=1S/C19H20N4O/c1-2-6-15(7-3-1)18-21-19(24-22-18)16-9-12-23(13-10-16)14-17-8-4-5-11-20-17/h1-8,11,16H,9-10,12-14H2
• InChIKey: CAEROECAUNQGRC-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): 1.6756989
• LogD (pH = 7.4): 3.1978157
• Log P: 3.432349
• 摩尔折射率: 104.1857 cm^3
• 极化性: 36.180916 Å^3
• 极化表面积: 55.05 Å^2
• 可自由旋转的化学键: 4
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 0
• Log P: 2.81
• LOG S: -1.63
• 极化表面积: 55.05 Å^2
• 可自由旋转的化学键: 4