3-(4-methyl-1,3-thiazol-5-yl)-1-[3-(thiophene-2-carbonyl)piperidin-1-yl]propan-1-one

• ChemBase编号: 862238
• 分子式: C17H20N2O2S2
• 平均质量: 348.4829
• 单一同位素质量: 348.09661989
• SMILES: N1(C(=O)CCc2c(ncs2)C)CC(C(=O)c2sccc2)CCC1
• Canonical SMILES: O=C(N1CCCC(C1)C(=O)c1cccs1)CCc1scnc1C
• InChI: InChI=1S/C17H20N2O2S2/c1-12-14(23-11-18-12)6-7-16(20)19-8-2-4-13(10-19)17(21)15-5-3-9-22-15/h3,5,9,11,13H,2,4,6-8,10H2,1H3
• InChIKey: HGCNCTWLZNCGBL-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 15.252608
• 质子受体: 3
• 质子供体: 0
• LogD (pH = 5.5): 2.5143797
• LogD (pH = 7.4): 2.514709
• Log P: 2.5147133
• 摩尔折射率: 92.2551 cm^3
• 极化性: 35.275272 Å^3
• 极化表面积: 50.27 Å^2
• 可自由旋转的化学键: 5
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 3
• 质子供体: 0
• Log P: 2.15
• LOG S: -3.58
• 极化表面积: 50.27 Å^2
• 可自由旋转的化学键: 5