3-{4-[5-(4-fluorophenyl)-1,3,4-oxadiazol-2-yl]piperidin-1-yl}-N-(1,3-thiazol-2-yl)propanamide

• ChemBase编号: 515831
• 分子式: C19H20FN5O2S
• 平均质量: 401.4578032
• 单一同位素质量: 401.13217413
• SMILES: o1c(nnc1C1CCN(CCC(=O)Nc2nccs2)CC1)c1ccc(cc1)F
• Canonical SMILES: O=C(Nc1nccs1)CCN1CCC(CC1)c1nnc(o1)c1ccc(cc1)F
• InChI: InChI=1S/C19H20FN5O2S/c20-15-3-1-13(2-4-15)17-23-24-18(27-17)14-5-9-25(10-6-14)11-7-16(26)22-19-21-8-12-28-19/h1-4,8,12,14H,5-7,9-11H2,(H,21,22,26)
• InChIKey: BKRUCDVKAMVWPJ-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 3-{4-[5-(4-fluorophenyl)-1,3,4-oxadiazol-2-yl]piperidin-1-yl}-N-(1,3-thiazol-2-yl)propanamide
• IUPAC传统名: 3-{4-[5-(4-fluorophenyl)-1,3,4-oxadiazol-2-yl]piperidin-1-yl}-N-(1,3-thiazol-2-yl)propanamide
• 别名: 3-{4-[5-(4-fluorophenyl)-1,3,4-oxadiazol-2-yl]piperidin-1-yl}-N-1,3-thiazol-2-ylpropanamide

理论计算性质

JChem

• Acid pKa: 10.769859
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): -0.2856652
• LogD (pH = 7.4): 1.4826125
• Log P: 2.224189
• 摩尔折射率: 116.2116 cm^3
• 极化性: 39.48284 Å^3
• 极化表面积: 84.15 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: 6
• 质子供体: 1
• Log P: 1.79
• LOG S: -3.65
• 极化表面积: 84.15 Å^2
• 可自由旋转的化学键: 6