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

• ChemBase编号: 744808
• 分子式: C22H26F2N2O3S
• 平均质量: 436.5152464
• 单一同位素质量: 436.16322014
• SMILES: C1(CN(C(=O)CCc2c(ncs2)C)CCC1)(C(=O)OCC)Cc1c(cc(cc1)F)F
• Canonical SMILES: CCOC(=O)C1(CCCN(C1)C(=O)CCc1scnc1C)Cc1ccc(cc1F)F
• InChI: InChI=1S/C22H26F2N2O3S/c1-3-29-21(28)22(12-16-5-6-17(23)11-18(16)24)9-4-10-26(13-22)20(27)8-7-19-15(2)25-14-30-19/h5-6,11,14H,3-4,7-10,12-13H2,1-2H3
• InChIKey: VOAZOPUTBSXUEX-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: ethyl 3-[(2,4-difluorophenyl)methyl]-1-[3-(4-methyl-1,3-thiazol-5-yl)propanoyl]piperidine-3-carboxylate
• IUPAC传统名: ethyl 3-[(2,4-difluorophenyl)methyl]-1-[3-(4-methyl-1,3-thiazol-5-yl)propanoyl]piperidine-3-carboxylate
• 别名: ethyl 3-(2,4-difluorobenzyl)-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): 3.769752
• LogD (pH = 7.4): 3.7700813
• Log P: 3.7700856
• 摩尔折射率: 110.6956 cm^3
• 极化性: 42.2478 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: 3.79
• LOG S: -4.81
• 极化表面积: 59.5 Å^2
• 可自由旋转的化学键: 6