methyl 1-[6-(2-methylphenyl)imidazo[2,1-b][1,3]thiazole-3-carbonyl]piperidine-4-carboxylate

• ChemBase编号: 385633
• 分子式: C20H21N3O3S
• 平均质量: 383.46404
• 单一同位素质量: 383.13036255
• SMILES: n12c(C(=O)N3CCC(C(=O)OC)CC3)csc1nc(c2)c1c(C)cccc1
• Canonical SMILES: COC(=O)C1CCN(CC1)C(=O)c1csc2n1cc(n2)c1ccccc1C
• InChI: InChI=1S/C20H21N3O3S/c1-13-5-3-4-6-15(13)16-11-23-17(12-27-20(23)21-16)18(24)22-9-7-14(8-10-22)19(25)26-2/h3-6,11-12,14H,7-10H2,1-2H3
• InChIKey: AEIMJOJNIHKNNC-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: methyl 1-[6-(2-methylphenyl)imidazo[2,1-b][1,3]thiazole-3-carbonyl]piperidine-4-carboxylate
• IUPAC传统名: methyl 1-[6-(2-methylphenyl)imidazo[2,1-b][1,3]thiazole-3-carbonyl]piperidine-4-carboxylate
• 别名: methyl 1-{[6-(2-methylphenyl)imidazo[2,1-b][1,3]thiazol-3-yl]carbonyl}-4-piperidinecarboxylate

理论计算性质

JChem

• 质子受体: 3
• 质子供体: 0
• LogD (pH = 5.5): 2.775168
• LogD (pH = 7.4): 2.7767262
• Log P: 2.776746
• 摩尔折射率: 115.2181 cm^3
• 极化性: 40.462227 Å^3
• 极化表面积: 63.91 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: 5
• 质子供体: 0
• Log P: 2.02
• LOG S: -5.53
• 极化表面积: 63.91 Å^2
• 可自由旋转的化学键: 3