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

• ChemBase编号: 577558
• 分子式: C20H21N3O3S
• 平均质量: 383.46404
• 单一同位素质量: 383.13036255
• SMILES: c1(n2c(nc(c2)c2c(C)cccc2)sc1)C(=O)N1C(C(=O)OC)CCCC1
• Canonical SMILES: COC(=O)C1CCCCN1C(=O)c1csc2n1cc(n2)c1ccccc1C
• InChI: InChI=1S/C20H21N3O3S/c1-13-7-3-4-8-14(13)15-11-23-17(12-27-20(23)21-15)18(24)22-10-6-5-9-16(22)19(25)26-2/h3-4,7-8,11-12,16H,5-6,9-10H2,1-2H3
• InChIKey: DXZVJDWWVYNWAU-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-2-carboxylate
• IUPAC传统名: methyl 1-[6-(2-methylphenyl)imidazo[2,1-b][1,3]thiazole-3-carbonyl]piperidine-2-carboxylate
• 别名: methyl 1-{[6-(2-methylphenyl)imidazo[2,1-b][1,3]thiazol-3-yl]carbonyl}-2-piperidinecarboxylate

理论计算性质

JChem

• 质子受体: 3
• 质子供体: 0
• LogD (pH = 5.5): 3.2423818
• LogD (pH = 7.4): 3.2439215
• Log P: 3.243941
• 摩尔折射率: 114.8081 cm^3
• 极化性: 40.462193 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: 3.38
• LOG S: -5.32
• 极化表面积: 63.91 Å^2
• 可自由旋转的化学键: 3