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

• ChemBase编号: 478504
• 分子式: C21H23FN4O2
• 平均质量: 382.4313232
• 单一同位素质量: 382.18050422
• SMILES: n1c(onc1Cc1cc(F)ccc1)CN1CCC(CC1)OCc1ncccc1
• Canonical SMILES: Fc1cccc(c1)Cc1noc(n1)CN1CCC(CC1)OCc1ccccn1
• InChI: InChI=1S/C21H23FN4O2/c22-17-5-3-4-16(12-17)13-20-24-21(28-25-20)14-26-10-7-19(8-11-26)27-15-18-6-1-2-9-23-18/h1-6,9,12,19H,7-8,10-11,13-15H2
• InChIKey: AGZDIWLKBUTPMJ-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-({[1-({3-[(3-fluorophenyl)methyl]-1,2,4-oxadiazol-5-yl}methyl)piperidin-4-yl]oxy}methyl)pyridine
• IUPAC传统名: 2-({[1-({3-[(3-fluorophenyl)methyl]-1,2,4-oxadiazol-5-yl}methyl)piperidin-4-yl]oxy}methyl)pyridine
• 别名: 2-{[(1-{[3-(3-fluorobenzyl)-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): 1.6244766
• LogD (pH = 7.4): 2.8307717
• Log P: 2.9225054
• 摩尔折射率: 104.5155 cm^3
• 极化性: 39.538727 Å^3
• 极化表面积: 64.28 Å^2
• 可自由旋转的化学键: 7
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 6
• 质子供体: 0
• Log P: 1.83
• LOG S: -3.54
• 极化表面积: 64.28 Å^2
• 可自由旋转的化学键: 7