ethyl 3-[(2,4-difluorophenyl)methyl]-1-(dimethyl-1,3-thiazole-5-carbonyl)piperidine-3-carboxylate

• ChemBase编号: 565857
• 分子式: C21H24F2N2O3S
• 平均质量: 422.4886664
• 单一同位素质量: 422.14757008
• SMILES: c1(C(=O)N2CC(C(=O)OCC)(Cc3c(cc(cc3)F)F)CCC2)c(nc(s1)C)C
• Canonical SMILES: CCOC(=O)C1(CCCN(C1)C(=O)c1sc(nc1C)C)Cc1ccc(cc1F)F
• InChI: InChI=1S/C21H24F2N2O3S/c1-4-28-20(27)21(11-15-6-7-16(22)10-17(15)23)8-5-9-25(12-21)19(26)18-13(2)24-14(3)29-18/h6-7,10H,4-5,8-9,11-12H2,1-3H3
• InChIKey: LETAXWQWYJUKHV-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: ethyl 3-[(2,4-difluorophenyl)methyl]-1-(dimethyl-1,3-thiazole-5-carbonyl)piperidine-3-carboxylate
• IUPAC传统名: ethyl 3-[(2,4-difluorophenyl)methyl]-1-(dimethyl-1,3-thiazole-5-carbonyl)piperidine-3-carboxylate
• 别名: ethyl 3-(2,4-difluorobenzyl)-1-[(2,4-dimethyl-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): 3.4683268
• LogD (pH = 7.4): 3.4684153
• Log P: 3.4684162
• 摩尔折射率: 106.3299 cm^3
• 极化性: 40.16086 Å^3
• 极化表面积: 59.5 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: 4
• 质子供体: 0
• Log P: 4.27
• LOG S: -4.17
• 极化表面积: 59.5 Å^2
• 可自由旋转的化学键: 4