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

• ChemBase编号: 692538
• 分子式: C19H25FN4O2
• 平均质量: 360.4258032
• 单一同位素质量: 360.19615428
• SMILES: n1c(noc1C1CCN(CC(=O)NCc2c(F)cccc2)CC1)C(C)C
• Canonical SMILES: O=C(CN1CCC(CC1)c1onc(n1)C(C)C)NCc1ccccc1F
• InChI: InChI=1S/C19H25FN4O2/c1-13(2)18-22-19(26-23-18)14-7-9-24(10-8-14)12-17(25)21-11-15-5-3-4-6-16(15)20/h3-6,13-14H,7-12H2,1-2H3,(H,21,25)
• InChIKey: HAHAQXZHJJJXQC-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-[(2-fluorophenyl)methyl]-2-{4-[3-(propan-2-yl)-1,2,4-oxadiazol-5-yl]piperidin-1-yl}acetamide
• IUPAC传统名: N-[(2-fluorophenyl)methyl]-2-[4-(3-isopropyl-1,2,4-oxadiazol-5-yl)piperidin-1-yl]acetamide
• 别名: N-(2-fluorobenzyl)-2-[4-(3-isopropyl-1,2,4-oxadiazol-5-yl)piperidin-1-yl]acetamide

理论计算性质

JChem

• Log P: 2.9641216
• 摩尔折射率: 98.2994 cm^3
• 极化性: 36.833065 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
• Acid pKa: 14.004967
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 1.8566089
• LogD (pH = 7.4): 2.903775

Provided by Chembridge

• Log P: 2.29
• LOG S: -3.78
• 极化表面积: 71.26 Å^2
• 可自由旋转的化学键: 6
• 质子受体: 5
• 质子供体: 1