1-(4-methylpiperidin-1-yl)-2-[2-(4-phenyl-1H-imidazol-5-yl)phenoxy]ethan-1-one

• ChemBase编号: 379542
• 分子式: C23H25N3O2
• 平均质量: 375.4635
• 单一同位素质量: 375.19467706
• SMILES: c1(c(nc[nH]1)c1ccccc1)c1c(OCC(=O)N2CCC(CC2)C)cccc1
• Canonical SMILES: CC1CCN(CC1)C(=O)COc1ccccc1c1[nH]cnc1c1ccccc1
• InChI: InChI=1S/C23H25N3O2/c1-17-11-13-26(14-12-17)21(27)15-28-20-10-6-5-9-19(20)23-22(24-16-25-23)18-7-3-2-4-8-18/h2-10,16-17H,11-15H2,1H3,(H,24,25)
• InChIKey: YHVWIIVJNFQIAR-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-(4-methylpiperidin-1-yl)-2-[2-(4-phenyl-1H-imidazol-5-yl)phenoxy]ethan-1-one
• IUPAC传统名: 1-(4-methylpiperidin-1-yl)-2-[2-(5-phenyl-3H-imidazol-4-yl)phenoxy]ethanone
• 别名: 4-methyl-1-{[2-(4-phenyl-1H-imidazol-5-yl)phenoxy]acetyl}piperidine

理论计算性质

JChem

• Acid pKa: 12.416997
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 3.3337142
• LogD (pH = 7.4): 3.5493627
• Log P: 3.5531847
• 摩尔折射率: 109.6447 cm^3
• 极化性: 44.998108 Å^3
• 极化表面积: 58.22 Å^2
• 可自由旋转的化学键: 5
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 3
• 质子供体: 1
• Log P: 4.88
• LOG S: -6.11
• 极化表面积: 58.22 Å^2
• 可自由旋转的化学键: 5