ethyl 3-[(2-fluorophenyl)methyl]-1-[4-(1H-imidazol-1-yl)benzoyl]piperidine-3-carboxylate

• ChemBase编号: 405014
• 分子式: C25H26FN3O3
• 平均质量: 435.4906432
• 单一同位素质量: 435.19581993
• SMILES: C1(CN(C(=O)c2ccc(n3cncc3)cc2)CCC1)(C(=O)OCC)Cc1c(F)cccc1
• Canonical SMILES: CCOC(=O)C1(CCCN(C1)C(=O)c1ccc(cc1)n1cncc1)Cc1ccccc1F
• InChI: InChI=1S/C25H26FN3O3/c1-2-32-24(31)25(16-20-6-3-4-7-22(20)26)12-5-14-28(17-25)23(30)19-8-10-21(11-9-19)29-15-13-27-18-29/h3-4,6-11,13,15,18H,2,5,12,14,16-17H2,1H3
• InChIKey: VZXIFHAWRQZKBT-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: ethyl 3-[(2-fluorophenyl)methyl]-1-[4-(1H-imidazol-1-yl)benzoyl]piperidine-3-carboxylate
• IUPAC传统名: ethyl 3-[(2-fluorophenyl)methyl]-1-[4-(imidazol-1-yl)benzoyl]piperidine-3-carboxylate
• 别名: ethyl 3-(2-fluorobenzyl)-1-[4-(1H-imidazol-1-yl)benzoyl]-3-piperidinecarboxylate

理论计算性质

JChem

• 质子受体: 3
• 质子供体: 0
• LogD (pH = 5.5): 3.5678735
• LogD (pH = 7.4): 4.010663
• Log P: 4.043212
• 摩尔折射率: 130.0372 cm^3
• 极化性: 46.108418 Å^3
• 极化表面积: 64.43 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: 5
• 质子供体: 0
• Log P: 4.21
• LOG S: -4.83
• 极化表面积: 64.43 Å^2
• 可自由旋转的化学键: 5