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

• ChemBase编号: 400715
• 分子式: C19H20FN5O
• 平均质量: 353.3934032
• 单一同位素质量: 353.16518851
• SMILES: n1c(noc1c1cnc(NC2CCN(CC2)C)cc1)c1c(F)cccc1
• Canonical SMILES: CN1CCC(CC1)Nc1ccc(cn1)c1onc(n1)c1ccccc1F
• InChI: InChI=1S/C19H20FN5O/c1-25-10-8-14(9-11-25)22-17-7-6-13(12-21-17)19-23-18(24-26-19)15-4-2-3-5-16(15)20/h2-7,12,14H,8-11H2,1H3,(H,21,22)
• InChIKey: MJKKHBJDZQAODH-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-4-yl)pyridin-2-amine
• IUPAC传统名: 5-[3-(2-fluorophenyl)-1,2,4-oxadiazol-5-yl]-N-(1-methylpiperidin-4-yl)pyridin-2-amine
• 别名: 5-[3-(2-fluorophenyl)-1,2,4-oxadiazol-5-yl]-N-(1-methyl-4-piperidinyl)-2-pyridinamine

理论计算性质

JChem

• Acid pKa: 19.234093
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): 0.28204745
• LogD (pH = 7.4): 2.1149127
• Log P: 3.3306732
• 摩尔折射率: 121.2047 cm^3
• 极化性: 37.742348 Å^3
• 极化表面积: 67.08 Å^2
• 可自由旋转的化学键: 4
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 1
• Log P: 3.05
• LOG S: -4.45
• 极化表面积: 67.08 Å^2
• 可自由旋转的化学键: 4