1-[4-({4-[3-(propan-2-yl)-1,2,4-oxadiazol-5-yl]piperidin-1-yl}methyl)thiophen-2-yl]ethan-1-one

• ChemBase编号: 746357
• 分子式: C17H23N3O2S
• 平均质量: 333.44842
• 单一同位素质量: 333.15109799
• SMILES: n1c(noc1C1CCN(Cc2cc(sc2)C(=O)C)CC1)C(C)C
• Canonical SMILES: CC(c1noc(n1)C1CCN(CC1)Cc1csc(c1)C(=O)C)C
• InChI: InChI=1S/C17H23N3O2S/c1-11(2)16-18-17(22-19-16)14-4-6-20(7-5-14)9-13-8-15(12(3)21)23-10-13/h8,10-11,14H,4-7,9H2,1-3H3
• InChIKey: SJPYFVXGTFSURQ-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-[4-({4-[3-(propan-2-yl)-1,2,4-oxadiazol-5-yl]piperidin-1-yl}methyl)thiophen-2-yl]ethan-1-one
• IUPAC传统名: 1-(4-{[4-(3-isopropyl-1,2,4-oxadiazol-5-yl)piperidin-1-yl]methyl}thiophen-2-yl)ethanone
• 别名: 1-(4-{[4-(3-isopropyl-1,2,4-oxadiazol-5-yl)piperidin-1-yl]methyl}-2-thienyl)ethanone

理论计算性质

JChem

• Acid pKa: 14.913761
• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): 1.8647448
• LogD (pH = 7.4): 3.1239326
• Log P: 3.2318065
• 摩尔折射率: 92.5722 cm^3
• 极化性: 34.67161 Å^3
• 极化表面积: 59.23 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: 0
• Log P: 1.71
• LOG S: -2.08
• 极化表面积: 59.23 Å^2
• 可自由旋转的化学键: 5