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

• ChemBase编号: 837516
• 分子式: C20H21ClN4O2
• 平均质量: 384.85934
• 单一同位素质量: 384.13530361
• SMILES: n1c(noc1CN1CCC(CC1)OCc1ncccc1)c1cc(Cl)ccc1
• Canonical SMILES: Clc1cccc(c1)c1noc(n1)CN1CCC(CC1)OCc1ccccn1
• InChI: InChI=1S/C20H21ClN4O2/c21-16-5-3-4-15(12-16)20-23-19(27-24-20)13-25-10-7-18(8-11-25)26-14-17-6-1-2-9-22-17/h1-6,9,12,18H,7-8,10-11,13-14H2
• InChIKey: WODUNAGGPREMKS-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-{[(1-{[3-(3-chlorophenyl)-1,2,4-oxadiazol-5-yl]methyl}piperidin-4-yl)oxy]methyl}pyridine
• IUPAC传统名: 2-{[(1-{[3-(3-chlorophenyl)-1,2,4-oxadiazol-5-yl]methyl}piperidin-4-yl)oxy]methyl}pyridine
• 别名: 2-{[(1-{[3-(3-chlorophenyl)-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): 1.6430466
• LogD (pH = 7.4): 3.154657
• Log P: 3.376945
• 摩尔折射率: 115.1687 cm^3
• 极化性: 40.656414 Å^3
• 极化表面积: 64.28 Å^2
• 可自由旋转的化学键: 6
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 6
• 质子供体: 0
• Log P: 2.44
• LOG S: -3.73
• 极化表面积: 64.28 Å^2
• 可自由旋转的化学键: 6