ethyl 3-[(2-fluorophenyl)methyl]-1-[3-(1H-imidazol-2-yl)benzoyl]piperidine-3-carboxylate

• ChemBase编号: 421825
• 分子式: C25H26FN3O3
• 平均质量: 435.4906432
• 单一同位素质量: 435.19581993
• SMILES: C1(CN(C(=O)c2cc(c3ncc[nH]3)ccc2)CCC1)(C(=O)OCC)Cc1c(F)cccc1
• Canonical SMILES: CCOC(=O)C1(CCCN(C1)C(=O)c1cccc(c1)c1ncc[nH]1)Cc1ccccc1F
• InChI: InChI=1S/C25H26FN3O3/c1-2-32-24(31)25(16-20-7-3-4-10-21(20)26)11-6-14-29(17-25)23(30)19-9-5-8-18(15-19)22-27-12-13-28-22/h3-5,7-10,12-13,15H,2,6,11,14,16-17H2,1H3,(H,27,28)
• InChIKey: ZKKUGDRKPMMJGL-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: ethyl 3-[(2-fluorophenyl)methyl]-1-[3-(1H-imidazol-2-yl)benzoyl]piperidine-3-carboxylate
• IUPAC传统名: ethyl 3-[(2-fluorophenyl)methyl]-1-[3-(1H-imidazol-2-yl)benzoyl]piperidine-3-carboxylate
• 别名: ethyl 3-(2-fluorobenzyl)-1-[3-(1H-imidazol-2-yl)benzoyl]-3-piperidinecarboxylate

理论计算性质

JChem

• Acid pKa: 12.624121
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 3.5220346
• LogD (pH = 7.4): 4.157844
• Log P: 4.1863475
• 摩尔折射率: 130.1452 cm^3
• 极化性: 46.10164 Å^3
• 极化表面积: 75.29 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: 1
• Log P: 4.41
• LOG S: -5.47
• 极化表面积: 75.29 Å^2
• 可自由旋转的化学键: 5