1-{6-methylimidazo[2,1-b][1,3]thiazole-5-carbonyl}-3-[4-(methylsulfanyl)benzoyl]piperidine

• ChemBase编号: 837310
• 分子式: C20H21N3O2S2
• 平均质量: 399.52964
• 单一同位素质量: 399.10751893
• SMILES: c1(n2c(nc1C)scc2)C(=O)N1CC(C(=O)c2ccc(SC)cc2)CCC1
• Canonical SMILES: CSc1ccc(cc1)C(=O)C1CCCN(C1)C(=O)c1c(C)nc2n1ccs2
• InChI: InChI=1S/C20H21N3O2S2/c1-13-17(23-10-11-27-20(23)21-13)19(25)22-9-3-4-15(12-22)18(24)14-5-7-16(26-2)8-6-14/h5-8,10-11,15H,3-4,9,12H2,1-2H3
• InChIKey: WGGAAXNNAAIKAW-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-{6-methylimidazo[2,1-b][1,3]thiazole-5-carbonyl}-3-[4-(methylsulfanyl)benzoyl]piperidine
• IUPAC传统名: 1-{6-methylimidazo[2,1-b][1,3]thiazole-5-carbonyl}-3-[4-(methylsulfanyl)benzoyl]piperidine
• 别名: {1-[(6-methylimidazo[2,1-b][1,3]thiazol-5-yl)carbonyl]-3-piperidinyl}[4-(methylthio)phenyl]methanone

理论计算性质

JChem

• Acid pKa: 16.390343
• 质子受体: 3
• 质子供体: 0
• LogD (pH = 5.5): 2.7532575
• LogD (pH = 7.4): 2.7540784
• Log P: 2.7540886
• 摩尔折射率: 121.6571 cm^3
• 极化性: 41.44823 Å^3
• 极化表面积: 54.68 Å^2
• 可自由旋转的化学键: 4
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 0
• Log P: 3.28
• LOG S: -5.19
• 极化表面积: 54.68 Å^2
• 可自由旋转的化学键: 3