ethyl 1-({6-methylimidazo[2,1-b][1,3]thiazol-5-yl}methyl)-4-(2-phenoxyethyl)piperidine-4-carboxylate

• ChemBase编号: 846916
• 分子式: C23H29N3O3S
• 平均质量: 427.55966
• 单一同位素质量: 427.1929628
• SMILES: c12n(c(c(n1)C)CN1CCC(C(=O)OCC)(CC1)CCOc1ccccc1)ccs2
• Canonical SMILES: CCOC(=O)C1(CCOc2ccccc2)CCN(CC1)Cc1c(C)nc2n1ccs2
• InChI: InChI=1S/C23H29N3O3S/c1-3-28-21(27)23(11-15-29-19-7-5-4-6-8-19)9-12-25(13-10-23)17-20-18(2)24-22-26(20)14-16-30-22/h4-8,14,16H,3,9-13,15,17H2,1-2H3
• InChIKey: MDRMZDKHIHKQHL-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: ethyl 1-({6-methylimidazo[2,1-b][1,3]thiazol-5-yl}methyl)-4-(2-phenoxyethyl)piperidine-4-carboxylate
• IUPAC传统名: ethyl 1-({6-methylimidazo[2,1-b][1,3]thiazol-5-yl}methyl)-4-(2-phenoxyethyl)piperidine-4-carboxylate
• 别名: ethyl 1-[(6-methylimidazo[2,1-b][1,3]thiazol-5-yl)methyl]-4-(2-phenoxyethyl)-4-piperidinecarboxylate

理论计算性质

JChem

• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): 1.39457
• LogD (pH = 7.4): 2.9751992
• Log P: 3.2598875
• 摩尔折射率: 129.7143 cm^3
• 极化性: 45.83127 Å^3
• 极化表面积: 56.07 Å^2
• 可自由旋转的化学键: 9
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 6
• 质子供体: 0
• Log P: 4.13
• LOG S: -4.3
• 极化表面积: 56.07 Å^2
• 可自由旋转的化学键: 7