1-[3-(1-methyl-1H-imidazole-2-carbonyl)piperidin-1-yl]-3-[5-(thiophen-3-yl)-1,3,4-oxadiazol-2-yl]propan-1-one

• ChemBase编号: 471025
• 分子式: C19H21N5O3S
• 平均质量: 399.46674
• 单一同位素质量: 399.13651056
• SMILES: c1(C(=O)C2CN(C(=O)CCc3oc(nn3)c3cscc3)CCC2)n(ccn1)C
• Canonical SMILES: O=C(N1CCCC(C1)C(=O)c1nccn1C)CCc1nnc(o1)c1cscc1
• InChI: InChI=1S/C19H21N5O3S/c1-23-9-7-20-18(23)17(26)13-3-2-8-24(11-13)16(25)5-4-15-21-22-19(27-15)14-6-10-28-12-14/h6-7,9-10,12-13H,2-5,8,11H2,1H3
• InChIKey: KDYIGFRZDCWMLO-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Log P: 0.81424284
• 摩尔折射率: 115.5143 cm^3
• 极化性: 39.752758 Å^3
• 极化表面积: 94.12 Å^2
• 可自由旋转的化学键: 6
• 里宾斯基五规则: true
• Acid pKa: 15.69425
• 质子受体: 5
• 质子供体: 0
• LogD (pH = 5.5): 0.79805166
• LogD (pH = 7.4): 0.81403446

Provided by Chembridge

• Log P: 0.13
• LOG S: -3.67
• 极化表面积: 94.12 Å^2
• 可自由旋转的化学键: 6
• 质子受体: 7
• 质子供体: 0