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

• ChemBase编号: 415155
• 分子式: C19H19ClN4O2
• 平均质量: 370.83276
• 单一同位素质量: 370.11965355
• SMILES: n1c(noc1CN1CCC(Oc2cnccc2)CC1)c1ccc(cc1)Cl
• Canonical SMILES: Clc1ccc(cc1)c1noc(n1)CN1CCC(CC1)Oc1cccnc1
• InChI: InChI=1S/C19H19ClN4O2/c20-15-5-3-14(4-6-15)19-22-18(26-23-19)13-24-10-7-16(8-11-24)25-17-2-1-9-21-12-17/h1-6,9,12,16H,7-8,10-11,13H2
• InChIKey: IFOVIWOCIHZLGK-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

Provided by Chembridge

• 质子供体: 0
• Log P: 3.08
• LOG S: -3.2
• 极化表面积: 64.28 Å^2
• 可自由旋转的化学键: 5
• 质子受体: 6

JChem

• LogD (pH = 5.5): 1.7868592
• LogD (pH = 7.4): 3.0979233
• Log P: 3.209703
• 摩尔折射率: 110.587 cm^3
• 极化性: 38.80983 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
• 质子受体: 5
• 质子供体: 0