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

• ChemBase编号: 753574
• 分子式: C19H25FN4O2
• 平均质量: 360.4258032
• 单一同位素质量: 360.19615428
• SMILES: c1(nc(on1)CNC(=O)CC1CCN(CC1)C(C)C)c1c(F)cccc1
• Canonical SMILES: O=C(CC1CCN(CC1)C(C)C)NCc1onc(n1)c1ccccc1F
• InChI: InChI=1S/C19H25FN4O2/c1-13(2)24-9-7-14(8-10-24)11-17(25)21-12-18-22-19(23-26-18)15-5-3-4-6-16(15)20/h3-6,13-14H,7-12H2,1-2H3,(H,21,25)
• InChIKey: BONCHKAMIZIHQF-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}-2-[1-(propan-2-yl)piperidin-4-yl]acetamide
• IUPAC传统名: N-{[3-(2-fluorophenyl)-1,2,4-oxadiazol-5-yl]methyl}-2-(1-isopropylpiperidin-4-yl)acetamide
• 别名: N-{[3-(2-fluorophenyl)-1,2,4-oxadiazol-5-yl]methyl}-2-(1-isopropyl-4-piperidinyl)acetamide

理论计算性质

JChem

• Acid pKa: 12.545341
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): -0.57724655
• LogD (pH = 7.4): 0.9200574
• Log P: 2.847776
• 摩尔折射率: 109.0146 cm^3
• 极化性: 37.658802 Å^3
• 极化表面积: 71.26 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: 5
• 质子供体: 1
• Log P: 2.53
• LOG S: -3.99
• 极化表面积: 71.26 Å^2
• 可自由旋转的化学键: 6