5-[3-(2-fluorophenyl)-1,2,4-oxadiazol-5-yl]-N-[(1-methylpiperidin-3-yl)methyl]pyridin-2-amine

• ChemBase编号: 721481
• 分子式: C20H22FN5O
• 平均质量: 367.4199832
• 单一同位素质量: 367.18083857
• SMILES: n1c(noc1c1cnc(NCC2CN(CCC2)C)cc1)c1c(F)cccc1
• Canonical SMILES: CN1CCCC(C1)CNc1ccc(cn1)c1onc(n1)c1ccccc1F
• InChI: InChI=1S/C20H22FN5O/c1-26-10-4-5-14(13-26)11-22-18-9-8-15(12-23-18)20-24-19(25-27-20)16-6-2-3-7-17(16)21/h2-3,6-9,12,14H,4-5,10-11,13H2,1H3,(H,22,23)
• InChIKey: ZHVNNJNNHFTEOB-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 5-[3-(2-fluorophenyl)-1,2,4-oxadiazol-5-yl]-N-[(1-methylpiperidin-3-yl)methyl]pyridin-2-amine
• IUPAC传统名: 5-[3-(2-fluorophenyl)-1,2,4-oxadiazol-5-yl]-N-[(1-methylpiperidin-3-yl)methyl]pyridin-2-amine
• 别名: 5-[3-(2-fluorophenyl)-1,2,4-oxadiazol-5-yl]-N-[(1-methyl-3-piperidinyl)methyl]-2-pyridinamine

理论计算性质

JChem

• Acid pKa: 19.554035
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): 0.49625513
• LogD (pH = 7.4): 2.2419786
• Log P: 3.8042753
• 摩尔折射率: 125.9239 cm^3
• 极化性: 39.582542 Å^3
• 极化表面积: 67.08 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: 5
• 质子供体: 1
• Log P: 3.67
• LOG S: -4.8
• 极化表面积: 67.08 Å^2
• 可自由旋转的化学键: 5