3-[5-(5-acetylthiophen-2-yl)-1,3,4-oxadiazol-2-yl]-1-[3-(pyridin-2-ylmethoxy)piperidin-1-yl]propan-1-one

• ChemBase编号: 712724
• 分子式: C22H24N4O4S
• 平均质量: 440.51536
• 单一同位素质量: 440.15182627
• SMILES: c1(nnc(o1)CCC(=O)N1CC(OCc2ncccc2)CCC1)c1sc(cc1)C(=O)C
• Canonical SMILES: O=C(N1CCCC(C1)OCc1ccccn1)CCc1nnc(o1)c1ccc(s1)C(=O)C
• InChI: InChI=1S/C22H24N4O4S/c1-15(27)18-7-8-19(31-18)22-25-24-20(30-22)9-10-21(28)26-12-4-6-17(13-26)29-14-16-5-2-3-11-23-16/h2-3,5,7-8,11,17H,4,6,9-10,12-14H2,1H3
• InChIKey: YEOMNAQRBVQQJL-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 3-[5-(5-acetylthiophen-2-yl)-1,3,4-oxadiazol-2-yl]-1-[3-(pyridin-2-ylmethoxy)piperidin-1-yl]propan-1-one
• IUPAC传统名: 3-[5-(5-acetylthiophen-2-yl)-1,3,4-oxadiazol-2-yl]-1-[3-(pyridin-2-ylmethoxy)piperidin-1-yl]propan-1-one
• 别名: 1-[5-(5-{3-oxo-3-[3-(2-pyridinylmethoxy)-1-piperidinyl]propyl}-1,3,4-oxadiazol-2-yl)-2-thienyl]ethanone

理论计算性质

JChem

• Acid pKa: 14.581344
• 质子受体: 6
• 质子供体: 0
• LogD (pH = 5.5): 1.0337498
• LogD (pH = 7.4): 1.0417858
• Log P: 1.0418894
• 摩尔折射率: 126.2998 cm^3
• 极化性: 44.64436 Å^3
• 极化表面积: 98.42 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: 7
• 质子供体: 0
• Log P: 0.18
• LOG S: -4.12
• 极化表面积: 98.42 Å^2
• 可自由旋转的化学键: 8