3-[5-(5-methylthiophen-2-yl)-1,3,4-oxadiazol-2-yl]-1-[3-(pyridine-3-carbonyl)piperidin-1-yl]propan-1-one

• ChemBase编号: 447015
• 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)N1CC(C(=O)c2cnccc2)CCC1)c1sc(cc1)C
• Canonical SMILES: Cc1ccc(s1)c1nnc(o1)CCC(=O)N1CCCC(C1)C(=O)c1cccnc1
• InChI: InChI=1S/C21H22N4O3S/c1-14-6-7-17(29-14)21-24-23-18(28-21)8-9-19(26)25-11-3-5-16(13-25)20(27)15-4-2-10-22-12-15/h2,4,6-7,10,12,16H,3,5,8-9,11,13H2,1H3
• InChIKey: AYSLPQFKKWIGPC-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 3-[5-(5-methylthiophen-2-yl)-1,3,4-oxadiazol-2-yl]-1-[3-(pyridine-3-carbonyl)piperidin-1-yl]propan-1-one
• IUPAC传统名: 3-[5-(5-methylthiophen-2-yl)-1,3,4-oxadiazol-2-yl]-1-[3-(pyridine-3-carbonyl)piperidin-1-yl]propan-1-one
• 别名: (1-{3-[5-(5-methyl-2-thienyl)-1,3,4-oxadiazol-2-yl]propanoyl}-3-piperidinyl)(3-pyridinyl)methanone

理论计算性质

JChem

• Acid pKa: 15.848372
• 质子受体: 5
• 质子供体: 0
• LogD (pH = 5.5): 1.7488548
• LogD (pH = 7.4): 1.7562906
• Log P: 1.7563864
• 摩尔折射率: 120.8691 cm^3
• 极化性: 41.995472 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: 1.14
• LOG S: -4.07
• 极化表面积: 89.19 Å^2
• 可自由旋转的化学键: 6