ethyl 1-{[2-(dimethylamino)-1,3-thiazol-5-yl]methyl}-3-[(2-fluorophenyl)methyl]piperidine-3-carboxylate

• ChemBase编号: 586661
• 分子式: C21H28FN3O2S
• 平均质量: 405.5293232
• 单一同位素质量: 405.18862637
• SMILES: c1(ncc(s1)CN1CC(C(=O)OCC)(Cc2c(F)cccc2)CCC1)N(C)C
• Canonical SMILES: CCOC(=O)C1(CCCN(C1)Cc1cnc(s1)N(C)C)Cc1ccccc1F
• InChI: InChI=1S/C21H28FN3O2S/c1-4-27-19(26)21(12-16-8-5-6-9-18(16)22)10-7-11-25(15-21)14-17-13-23-20(28-17)24(2)3/h5-6,8-9,13H,4,7,10-12,14-15H2,1-3H3
• InChIKey: JTUAGOCWIOINHR-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: ethyl 1-{[2-(dimethylamino)-1,3-thiazol-5-yl]methyl}-3-[(2-fluorophenyl)methyl]piperidine-3-carboxylate
• IUPAC传统名: ethyl 1-{[2-(dimethylamino)-1,3-thiazol-5-yl]methyl}-3-[(2-fluorophenyl)methyl]piperidine-3-carboxylate
• 别名: ethyl 1-{[2-(dimethylamino)-1,3-thiazol-5-yl]methyl}-3-(2-fluorobenzyl)-3-piperidinecarboxylate

理论计算性质

JChem

• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): 1.9666132
• LogD (pH = 7.4): 3.7374294
• Log P: 4.5069776
• 摩尔折射率: 110.6541 cm^3
• 极化性: 42.17099 Å^3
• 极化表面积: 45.67 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: 4.68
• LOG S: -3.73
• 极化表面积: 45.67 Å^2
• 可自由旋转的化学键: 5