N-{[3-(2-fluorophenyl)-1,2,4-oxadiazol-5-yl]methyl}-1-(pyrimidin-2-yl)piperidin-4-amine

• ChemBase编号: 787365
• 分子式: C18H19FN6O
• 平均质量: 354.3814632
• 单一同位素质量: 354.16043748
• SMILES: c1(nc(on1)CNC1CCN(c2ncccn2)CC1)c1c(F)cccc1
• Canonical SMILES: Fc1ccccc1c1noc(n1)CNC1CCN(CC1)c1ncccn1
• InChI: InChI=1S/C18H19FN6O/c19-15-5-2-1-4-14(15)17-23-16(26-24-17)12-22-13-6-10-25(11-7-13)18-20-8-3-9-21-18/h1-5,8-9,13,22H,6-7,10-12H2
• InChIKey: BDWFYFFZTVYUAE-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-{[3-(2-fluorophenyl)-1,2,4-oxadiazol-5-yl]methyl}-1-(pyrimidin-2-yl)piperidin-4-amine
• IUPAC传统名: N-{[3-(2-fluorophenyl)-1,2,4-oxadiazol-5-yl]methyl}-1-(pyrimidin-2-yl)piperidin-4-amine
• 别名: N-{[3-(2-fluorophenyl)-1,2,4-oxadiazol-5-yl]methyl}-1-pyrimidin-2-ylpiperidin-4-amine

理论计算性质

JChem

• 质子受体: 6
• 质子供体: 1
• LogD (pH = 5.5): 0.65792364
• LogD (pH = 7.4): 2.3022947
• Log P: 2.6702163
• 摩尔折射率: 107.4365 cm^3
• 极化性: 36.194725 Å^3
• 极化表面积: 79.97 Å^2
• 可自由旋转的化学键: 5
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 6
• 质子供体: 1
• Log P: 2.75
• LOG S: -3.12
• 极化表面积: 79.97 Å^2
• 可自由旋转的化学键: 5