1-[(2-ethyl-4-methyl-1H-imidazol-5-yl)methyl]-N-[4-(2-fluorophenoxy)phenyl]piperidine-4-carboxamide

• ChemBase编号: 642807
• 分子式: C25H29FN4O2
• 平均质量: 436.5217632
• 单一同位素质量: 436.22745441
• SMILES: c1([nH]c(nc1C)CC)CN1CCC(C(=O)Nc2ccc(Oc3c(F)cccc3)cc2)CC1
• Canonical SMILES: CCc1nc(c([nH]1)CN1CCC(CC1)C(=O)Nc1ccc(cc1)Oc1ccccc1F)C
• InChI: InChI=1S/C25H29FN4O2/c1-3-24-27-17(2)22(29-24)16-30-14-12-18(13-15-30)25(31)28-19-8-10-20(11-9-19)32-23-7-5-4-6-21(23)26/h4-11,18H,3,12-16H2,1-2H3,(H,27,29)(H,28,31)
• InChIKey: KGHFWSKVRATQQT-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-[(2-ethyl-4-methyl-1H-imidazol-5-yl)methyl]-N-[4-(2-fluorophenoxy)phenyl]piperidine-4-carboxamide
• IUPAC传统名: 1-[(2-ethyl-5-methyl-3H-imidazol-4-yl)methyl]-N-[4-(2-fluorophenoxy)phenyl]piperidine-4-carboxamide
• 别名: 1-[(2-ethyl-4-methyl-1H-imidazol-5-yl)methyl]-N-[4-(2-fluorophenoxy)phenyl]-4-piperidinecarboxamide

理论计算性质

JChem

• Acid pKa: 14.142137
• 质子受体: 3
• 质子供体: 2
• LogD (pH = 5.5): 0.8979862
• LogD (pH = 7.4): 3.0591009
• Log P: 3.821546
• 摩尔折射率: 124.2085 cm^3
• 极化性: 46.970463 Å^3
• 极化表面积: 70.25 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: 2
• Log P: 3.89
• LOG S: -5.59
• 极化表面积: 70.25 Å^2
• 可自由旋转的化学键: 6