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

• ChemBase编号: 660998
• 分子式: C19H21FN2O3S
• 平均质量: 376.4450432
• 单一同位素质量: 376.12569176
• SMILES: c1(C(=O)N2CCC(C(=O)OCC)(Cc3cc(F)ccc3)CC2)ncsc1
• Canonical SMILES: CCOC(=O)C1(CCN(CC1)C(=O)c1cscn1)Cc1cccc(c1)F
• InChI: InChI=1S/C19H21FN2O3S/c1-2-25-18(24)19(11-14-4-3-5-15(20)10-14)6-8-22(9-7-19)17(23)16-12-26-13-21-16/h3-5,10,12-13H,2,6-9,11H2,1H3
• InChIKey: WJFAFNUUIHMKNZ-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: ethyl 4-[(3-fluorophenyl)methyl]-1-(1,3-thiazole-4-carbonyl)piperidine-4-carboxylate
• IUPAC传统名: ethyl 4-[(3-fluorophenyl)methyl]-1-(1,3-thiazole-4-carbonyl)piperidine-4-carboxylate
• 别名: ethyl 4-(3-fluorobenzyl)-1-(1,3-thiazol-4-ylcarbonyl)-4-piperidinecarboxylate

理论计算性质

JChem

• 质子受体: 3
• 质子供体: 0
• LogD (pH = 5.5): 3.1687825
• LogD (pH = 7.4): 3.168783
• Log P: 3.168783
• 摩尔折射率: 97.0792 cm^3
• 极化性: 36.903606 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: 2.15
• LOG S: -3.83
• 极化表面积: 59.5 Å^2
• 可自由旋转的化学键: 4