2-(3-fluorophenyl)-1-{3-[1-(pyridin-3-ylmethyl)-1H-imidazol-2-yl]piperidin-1-yl}ethan-1-one

• ChemBase编号: 616564
• 分子式: C22H23FN4O
• 平均质量: 378.4426232
• 单一同位素质量: 378.1855896
• SMILES: c1(n(Cc2cnccc2)ccn1)C1CN(C(=O)Cc2cc(F)ccc2)CCC1
• Canonical SMILES: Fc1cccc(c1)CC(=O)N1CCCC(C1)c1nccn1Cc1cccnc1
• InChI: InChI=1S/C22H23FN4O/c23-20-7-1-4-17(12-20)13-21(28)26-10-3-6-19(16-26)22-25-9-11-27(22)15-18-5-2-8-24-14-18/h1-2,4-5,7-9,11-12,14,19H,3,6,10,13,15-16H2
• InChIKey: XNOSACSDUGHSEA-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-(3-fluorophenyl)-1-{3-[1-(pyridin-3-ylmethyl)-1H-imidazol-2-yl]piperidin-1-yl}ethan-1-one
• IUPAC传统名: 2-(3-fluorophenyl)-1-{3-[1-(pyridin-3-ylmethyl)imidazol-2-yl]piperidin-1-yl}ethanone
• 别名: 3-[(2-{1-[(3-fluorophenyl)acetyl]piperidin-3-yl}-1H-imidazol-1-yl)methyl]pyridine

理论计算性质

JChem

• 质子受体: 3
• 质子供体: 0
• LogD (pH = 5.5): 1.7399647
• LogD (pH = 7.4): 2.5255563
• Log P: 2.5547867
• 摩尔折射率: 105.5877 cm^3
• 极化性: 40.216187 Å^3
• 极化表面积: 51.02 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: 0
• Log P: 1.97
• LOG S: -2.34
• 极化表面积: 51.02 Å^2
• 可自由旋转的化学键: 5