3-(4-methyl-1,3-thiazol-5-yl)-1-{3-[2-(methylsulfanyl)benzoyl]piperidin-1-yl}propan-1-one

• ChemBase编号: 396313
• 分子式: C20H24N2O2S2
• 平均质量: 388.54676
• 单一同位素质量: 388.12792002
• SMILES: N1(C(=O)CCc2c(ncs2)C)CC(C(=O)c2c(SC)cccc2)CCC1
• Canonical SMILES: CSc1ccccc1C(=O)C1CCCN(C1)C(=O)CCc1scnc1C
• InChI: InChI=1S/C20H24N2O2S2/c1-14-17(26-13-21-14)9-10-19(23)22-11-5-6-15(12-22)20(24)16-7-3-4-8-18(16)25-2/h3-4,7-8,13,15H,5-6,9-12H2,1-2H3
• InChIKey: HSCANYOUPJQHGA-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 3-(4-methyl-1,3-thiazol-5-yl)-1-{3-[2-(methylsulfanyl)benzoyl]piperidin-1-yl}propan-1-one
• IUPAC传统名: 3-(4-methyl-1,3-thiazol-5-yl)-1-{3-[2-(methylsulfanyl)benzoyl]piperidin-1-yl}propan-1-one
• 别名: {1-[3-(4-methyl-1,3-thiazol-5-yl)propanoyl]-3-piperidinyl}[2-(methylthio)phenyl]methanone

理论计算性质

JChem

• Acid pKa: 16.090025
• 质子受体: 3
• 质子供体: 0
• LogD (pH = 5.5): 3.2297156
• LogD (pH = 7.4): 3.2300448
• Log P: 3.230049
• 摩尔折射率: 108.1241 cm^3
• 极化性: 41.45295 Å^3
• 极化表面积: 50.27 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: 3
• 质子供体: 0
• Log P: 2.87
• LOG S: -4.33
• 极化表面积: 50.27 Å^2
• 可自由旋转的化学键: 5