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

• ChemBase编号: 830407
• 分子式: C21H22N4O3S
• 平均质量: 410.48938
• 单一同位素质量: 410.14126158
• SMILES: c1(nnc(o1)CCC(=O)N1C(c2ncccc2)CCCC1)c1sc(cc1)C(=O)C
• Canonical SMILES: O=C(N1CCCCC1c1ccccn1)CCc1nnc(o1)c1ccc(s1)C(=O)C
• InChI: InChI=1S/C21H22N4O3S/c1-14(26)17-8-9-18(29-17)21-24-23-19(28-21)10-11-20(27)25-13-5-3-7-16(25)15-6-2-4-12-22-15/h2,4,6,8-9,12,16H,3,5,7,10-11,13H2,1H3
• InChIKey: WERBXGCANGLFAW-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-[2-(pyridin-2-yl)piperidin-1-yl]propan-1-one
• IUPAC传统名: 3-[5-(5-acetylthiophen-2-yl)-1,3,4-oxadiazol-2-yl]-1-[2-(pyridin-2-yl)piperidin-1-yl]propan-1-one
• 别名: 1-[5-(5-{3-oxo-3-[2-(2-pyridinyl)-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: 5
• 质子供体: 0
• LogD (pH = 5.5): 1.671349
• LogD (pH = 7.4): 1.6854398
• Log P: 1.6856228
• 摩尔折射率: 119.9324 cm^3
• 极化性: 42.0898 Å^3
• 极化表面积: 89.19 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: 0
• Log P: 0.02
• LOG S: -4.8
• 极化表面积: 89.19 Å^2
• 可自由旋转的化学键: 6