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

• ChemBase编号: 723015
• 分子式: C22H25FN4O
• 平均质量: 380.4585032
• 单一同位素质量: 380.20123966
• SMILES: n1c(onc1Cc1cc(F)ccc1)CN1C(CCc2ncccc2)CCCC1
• Canonical SMILES: Fc1cccc(c1)Cc1noc(n1)CN1CCCCC1CCc1ccccn1
• InChI: InChI=1S/C22H25FN4O/c23-18-7-5-6-17(14-18)15-21-25-22(28-26-21)16-27-13-4-2-9-20(27)11-10-19-8-1-3-12-24-19/h1,3,5-8,12,14,20H,2,4,9-11,13,15-16H2
• InChIKey: XSKRCTJDLLOYTN-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): 2.2682745
• LogD (pH = 7.4): 3.9541821
• Log P: 4.3293786
• 摩尔折射率: 107.3066 cm^3
• 极化性: 40.593765 Å^3
• 极化表面积: 55.05 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: 5
• 质子供体: 0
• Log P: 3.7
• LOG S: -4.12
• 极化表面积: 55.05 Å^2
• 可自由旋转的化学键: 7