1-(1-{3-[5-(5-acetylthiophen-2-yl)-1,3,4-oxadiazol-2-yl]propanoyl}piperidin-3-yl)-3-methylbutan-1-one

• ChemBase编号: 362327
• 分子式: C21H27N3O4S
• 平均质量: 417.52178
• 单一同位素质量: 417.17222736
• SMILES: c1(nnc(o1)CCC(=O)N1CC(C(=O)CC(C)C)CCC1)c1sc(cc1)C(=O)C
• Canonical SMILES: CC(CC(=O)C1CCCN(C1)C(=O)CCc1nnc(o1)c1ccc(s1)C(=O)C)C
• InChI: InChI=1S/C21H27N3O4S/c1-13(2)11-16(26)15-5-4-10-24(12-15)20(27)9-8-19-22-23-21(28-19)18-7-6-17(29-18)14(3)25/h6-7,13,15H,4-5,8-12H2,1-3H3
• InChIKey: BXTWWPKVXOVMQN-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-(1-{3-[5-(5-acetylthiophen-2-yl)-1,3,4-oxadiazol-2-yl]propanoyl}piperidin-3-yl)-3-methylbutan-1-one
• IUPAC传统名: 1-(1-{3-[5-(5-acetylthiophen-2-yl)-1,3,4-oxadiazol-2-yl]propanoyl}piperidin-3-yl)-3-methylbutan-1-one
• 别名: 1-(1-{3-[5-(5-acetyl-2-thienyl)-1,3,4-oxadiazol-2-yl]propanoyl}-3-piperidinyl)-3-methyl-1-butanone

理论计算性质

JChem

• Acid pKa: 14.581342
• 质子受体: 5
• 质子供体: 0
• LogD (pH = 5.5): 2.025795
• LogD (pH = 7.4): 2.025795
• Log P: 2.025795
• 摩尔折射率: 121.6671 cm^3
• 极化性: 42.69725 Å^3
• 极化表面积: 93.37 Å^2
• 可自由旋转的化学键: 8
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 6
• 质子供体: 0
• Log P: 1.14
• LOG S: -4.01
• 极化表面积: 93.37 Å^2
• 可自由旋转的化学键: 7