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

• ChemBase编号: 485355
• 分子式: C20H22F2N2O3S
• 平均质量: 408.4620864
• 单一同位素质量: 408.13192001
• SMILES: c1(nc(sc1)C)C(=O)N1CC(C(=O)OCC)(Cc2c(cc(cc2)F)F)CCC1
• Canonical SMILES: CCOC(=O)C1(CCCN(C1)C(=O)c1csc(n1)C)Cc1ccc(cc1F)F
• InChI: InChI=1S/C20H22F2N2O3S/c1-3-27-19(26)20(10-14-5-6-15(21)9-16(14)22)7-4-8-24(12-20)18(25)17-11-28-13(2)23-17/h5-6,9,11H,3-4,7-8,10,12H2,1-2H3
• InChIKey: CVKZYZUOFQSJOV-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: ethyl 3-[(2,4-difluorophenyl)methyl]-1-(2-methyl-1,3-thiazole-4-carbonyl)piperidine-3-carboxylate
• IUPAC传统名: ethyl 3-[(2,4-difluorophenyl)methyl]-1-(2-methyl-1,3-thiazole-4-carbonyl)piperidine-3-carboxylate
• 别名: ethyl 3-(2,4-difluorobenzyl)-1-[(2-methyl-1,3-thiazol-4-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): 3.590454
• LogD (pH = 7.4): 3.590457
• Log P: 3.590457
• 摩尔折射率: 101.5823 cm^3
• 极化性: 38.413116 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: 3.77
• LOG S: -3.72
• 极化表面积: 59.5 Å^2
• 可自由旋转的化学键: 4