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

• ChemBase编号: 823155
• 分子式: C20H21FN4O2
• 平均质量: 368.4047432
• 单一同位素质量: 368.16485415
• SMILES: n1c(noc1CN1CC(COc2ccc(F)cc2)CCC1)c1ncccc1
• Canonical SMILES: Fc1ccc(cc1)OCC1CCCN(C1)Cc1onc(n1)c1ccccn1
• InChI: InChI=1S/C20H21FN4O2/c21-16-6-8-17(9-7-16)26-14-15-4-3-11-25(12-15)13-19-23-20(24-27-19)18-5-1-2-10-22-18/h1-2,5-10,15H,3-4,11-14H2
• InChIKey: WGQCBHFPYRGNEN-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• 质子受体: 5
• 质子供体: 0
• LogD (pH = 5.5): 1.847432
• LogD (pH = 7.4): 3.39702
• Log P: 3.6532006
• 摩尔折射率: 110.3458 cm^3
• 极化性: 38.454166 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: 3.07
• LOG S: -3.59
• 极化表面积: 64.28 Å^2
• 可自由旋转的化学键: 6