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

• ChemBase编号: 770700
• 分子式: C22H27FN2O3S
• 平均质量: 418.5247832
• 单一同位素质量: 418.17264195
• SMILES: c1(nc(sc1)C(C)C)C(=O)N1CC(C(=O)OCC)(Cc2ccc(F)cc2)CCC1
• Canonical SMILES: CCOC(=O)C1(CCCN(C1)C(=O)c1csc(n1)C(C)C)Cc1ccc(cc1)F
• InChI: InChI=1S/C22H27FN2O3S/c1-4-28-21(27)22(12-16-6-8-17(23)9-7-16)10-5-11-25(14-22)20(26)18-13-29-19(24-18)15(2)3/h6-9,13,15H,4-5,10-12,14H2,1-3H3
• InChIKey: PAZDFBRDRHQDNI-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: ethyl 3-[(4-fluorophenyl)methyl]-1-[2-(propan-2-yl)-1,3-thiazole-4-carbonyl]piperidine-3-carboxylate
• IUPAC传统名: ethyl 3-[(4-fluorophenyl)methyl]-1-(2-isopropyl-1,3-thiazole-4-carbonyl)piperidine-3-carboxylate
• 别名: ethyl 3-(4-fluorobenzyl)-1-[(2-isopropyl-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): 4.6912756
• LogD (pH = 7.4): 4.691277
• Log P: 4.691277
• 摩尔折射率: 110.5673 cm^3
• 极化性: 42.31544 Å^3
• 极化表面积: 59.5 Å^2
• 可自由旋转的化学键: 7
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 0
• Log P: 4.55
• LOG S: -4.3
• 极化表面积: 59.5 Å^2
• 可自由旋转的化学键: 4