2-(5-fluoro-2-methylphenyl)-1-{4-[1-(pyridin-3-ylmethyl)-1H-imidazol-2-yl]piperidin-1-yl}ethan-1-one

• ChemBase编号: 474088
• 分子式: C23H25FN4O
• 平均质量: 392.4692032
• 单一同位素质量: 392.20123966
• SMILES: n1(c(ncc1)C1CCN(C(=O)Cc2c(ccc(c2)F)C)CC1)Cc1cnccc1
• Canonical SMILES: Fc1ccc(c(c1)CC(=O)N1CCC(CC1)c1nccn1Cc1cccnc1)C
• InChI: InChI=1S/C23H25FN4O/c1-17-4-5-21(24)13-20(17)14-22(29)27-10-6-19(7-11-27)23-26-9-12-28(23)16-18-3-2-8-25-15-18/h2-5,8-9,12-13,15,19H,6-7,10-11,14,16H2,1H3
• InChIKey: FDUUQSXLSQGPOU-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-(5-fluoro-2-methylphenyl)-1-{4-[1-(pyridin-3-ylmethyl)-1H-imidazol-2-yl]piperidin-1-yl}ethan-1-one
• IUPAC传统名: 2-(5-fluoro-2-methylphenyl)-1-{4-[1-(pyridin-3-ylmethyl)imidazol-2-yl]piperidin-1-yl}ethanone
• 别名: 3-[(2-{1-[(5-fluoro-2-methylphenyl)acetyl]piperidin-4-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): 2.0835366
• LogD (pH = 7.4): 2.8814676
• Log P: 2.9123006
• 摩尔折射率: 110.7829 cm^3
• 极化性: 41.979004 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: 2.38
• LOG S: -2.79
• 极化表面积: 51.02 Å^2
• 可自由旋转的化学键: 5