2-[2-(1-{[3-fluoro-2-(trifluoromethyl)phenyl]methyl}piperidin-4-yl)-1H-imidazol-1-yl]acetamide

• ChemBase编号: 627923
• 分子式: C18H20F4N4O
• 平均质量: 384.3712128
• 单一同位素质量: 384.15732416
• SMILES: n1(c(ncc1)C1CCN(Cc2c(C(F)(F)F)c(F)ccc2)CC1)CC(=O)N
• Canonical SMILES: NC(=O)Cn1ccnc1C1CCN(CC1)Cc1cccc(c1C(F)(F)F)F
• InChI: InChI=1S/C18H20F4N4O/c19-14-3-1-2-13(16(14)18(20,21)22)10-25-7-4-12(5-8-25)17-24-6-9-26(17)11-15(23)27/h1-3,6,9,12H,4-5,7-8,10-11H2,(H2,23,27)
• InChIKey: WXTBMTKFWPRKAN-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-[2-(1-{[3-fluoro-2-(trifluoromethyl)phenyl]methyl}piperidin-4-yl)-1H-imidazol-1-yl]acetamide
• IUPAC传统名: 2-[2-(1-{[3-fluoro-2-(trifluoromethyl)phenyl]methyl}piperidin-4-yl)imidazol-1-yl]acetamide
• 别名: 2-(2-{1-[3-fluoro-2-(trifluoromethyl)benzyl]-4-piperidinyl}-1H-imidazol-1-yl)acetamide

理论计算性质

JChem

• Acid pKa: 15.834587
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): -0.49363542
• LogD (pH = 7.4): 1.6677518
• Log P: 2.1042066
• 摩尔折射率: 92.786 cm^3
• 极化性: 34.25428 Å^3
• 极化表面积: 64.15 Å^2
• 可自由旋转的化学键: 6
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 3
• 质子供体: 1
• Log P: 1.23
• LOG S: -3.05
• 极化表面积: 64.15 Å^2
• 可自由旋转的化学键: 6