ethyl 3-[(2-fluorophenyl)methyl]-1-[3-(4-methyl-1,3-thiazol-5-yl)propanoyl]piperidine-3-carboxylate

• ChemBase编号: 726085
• 分子式: C22H27FN2O3S
• 平均质量: 418.5247832
• 单一同位素质量: 418.17264195
• SMILES: C1(CN(C(=O)CCc2c(ncs2)C)CCC1)(C(=O)OCC)Cc1c(F)cccc1
• Canonical SMILES: CCOC(=O)C1(CCCN(C1)C(=O)CCc1scnc1C)Cc1ccccc1F
• InChI: InChI=1S/C22H27FN2O3S/c1-3-28-21(27)22(13-17-7-4-5-8-18(17)23)11-6-12-25(14-22)20(26)10-9-19-16(2)24-15-29-19/h4-5,7-8,15H,3,6,9-14H2,1-2H3
• InChIKey: GCUZPNOFWXEVIT-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: ethyl 3-[(2-fluorophenyl)methyl]-1-[3-(4-methyl-1,3-thiazol-5-yl)propanoyl]piperidine-3-carboxylate
• IUPAC传统名: ethyl 3-[(2-fluorophenyl)methyl]-1-[3-(4-methyl-1,3-thiazol-5-yl)propanoyl]piperidine-3-carboxylate
• 别名: ethyl 3-(2-fluorobenzyl)-1-[3-(4-methyl-1,3-thiazol-5-yl)propanoyl]-3-piperidinecarboxylate

理论计算性质

JChem

• 质子受体: 3
• 质子供体: 0
• LogD (pH = 5.5): 3.6270502
• LogD (pH = 7.4): 3.6273794
• Log P: 3.6273837
• 摩尔折射率: 110.4792 cm^3
• 极化性: 42.507736 Å^3
• 极化表面积: 59.5 Å^2
• 可自由旋转的化学键: 8
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 0
• Log P: 3.65
• LOG S: -4.42
• 极化表面积: 59.5 Å^2
• 可自由旋转的化学键: 6