ethyl 4-[(4-methoxyphenyl)methyl]-1-{6-methylimidazo[2,1-b][1,3]thiazole-3-carbonyl}piperidine-4-carboxylate

• ChemBase编号: 427664
• 分子式: C23H27N3O4S
• 平均质量: 441.54318
• 单一同位素质量: 441.17222736
• SMILES: c1(n2c(nc(c2)C)sc1)C(=O)N1CCC(C(=O)OCC)(Cc2ccc(cc2)OC)CC1
• Canonical SMILES: CCOC(=O)C1(CCN(CC1)C(=O)c1csc2n1cc(n2)C)Cc1ccc(cc1)OC
• InChI: InChI=1S/C23H27N3O4S/c1-4-30-21(28)23(13-17-5-7-18(29-3)8-6-17)9-11-25(12-10-23)20(27)19-15-31-22-24-16(2)14-26(19)22/h5-8,14-15H,4,9-13H2,1-3H3
• InChIKey: JMVZNGQMUWEABL-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): 2.6829777
• LogD (pH = 7.4): 2.6949875
• Log P: 2.6951427
• 摩尔折射率: 130.413 cm^3
• 极化性: 45.34654 Å^3
• 极化表面积: 73.14 Å^2
• 可自由旋转的化学键: 7
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 6
• 质子供体: 0
• Log P: 2.75
• LOG S: -4.33
• 极化表面积: 73.14 Å^2
• 可自由旋转的化学键: 4