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

• ChemBase编号: 361852
• 分子式: C21H23N3O4S
• 平均质量: 413.49002
• 单一同位素质量: 413.14092723
• SMILES: c1(n2c(nc(c2)c2cc(OC)ccc2)sc1)C(=O)N1C(C(=O)OCC)CCCC1
• Canonical SMILES: CCOC(=O)C1CCCCN1C(=O)c1csc2n1cc(n2)c1cccc(c1)OC
• InChI: InChI=1S/C21H23N3O4S/c1-3-28-20(26)17-9-4-5-10-23(17)19(25)18-13-29-21-22-16(12-24(18)21)14-7-6-8-15(11-14)27-2/h6-8,11-13,17H,3-5,9-10H2,1-2H3
• InChIKey: LWFVTGHAVVUJHQ-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): 2.9281006
• LogD (pH = 7.4): 2.9296367
• Log P: 2.9296565
• 摩尔折射率: 120.9787 cm^3
• 极化性: 43.070686 Å^3
• 极化表面积: 73.14 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: 6
• 质子供体: 0
• Log P: 3.72
• LOG S: -5.25
• 极化表面积: 73.14 Å^2
• 可自由旋转的化学键: 3