ethyl 3-[(2-fluorophenyl)methyl]-1-{6-methylimidazo[2,1-b][1,3]thiazole-5-carbonyl}piperidine-3-carboxylate

• ChemBase编号: 471317
• 分子式: C22H24FN3O3S
• 平均质量: 429.5076632
• 单一同位素质量: 429.15224086
• SMILES: c1(n2c(nc1C)scc2)C(=O)N1CC(C(=O)OCC)(Cc2c(F)cccc2)CCC1
• Canonical SMILES: CCOC(=O)C1(CCCN(C1)C(=O)c1c(C)nc2n1ccs2)Cc1ccccc1F
• InChI: InChI=1S/C22H24FN3O3S/c1-3-29-20(28)22(13-16-7-4-5-8-17(16)23)9-6-10-25(14-22)19(27)18-15(2)24-21-26(18)11-12-30-21/h4-5,7-8,11-12H,3,6,9-10,13-14H2,1-2H3
• InChIKey: QOLAEMUDAKRYFA-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: ethyl 3-[(2-fluorophenyl)methyl]-1-{6-methylimidazo[2,1-b][1,3]thiazole-5-carbonyl}piperidine-3-carboxylate
• IUPAC传统名: ethyl 3-[(2-fluorophenyl)methyl]-1-{6-methylimidazo[2,1-b][1,3]thiazole-5-carbonyl}piperidine-3-carboxylate
• 别名: ethyl 3-(2-fluorobenzyl)-1-[(6-methylimidazo[2,1-b][1,3]thiazol-5-yl)carbonyl]-3-piperidinecarboxylate

理论计算性质

JChem

• 质子受体: 3
• 质子供体: 0
• LogD (pH = 5.5): 3.150595
• LogD (pH = 7.4): 3.151413
• Log P: 3.1514235
• 摩尔折射率: 124.0122 cm^3
• 极化性: 42.525585 Å^3
• 极化表面积: 63.91 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: 5
• 质子供体: 0
• Log P: 4.06
• LOG S: -4.56
• 极化表面积: 63.91 Å^2
• 可自由旋转的化学键: 4