1-{4-[(1-methyl-1H-imidazol-2-yl)methyl]piperazin-1-yl}-2-(2,3,4-trifluorophenyl)ethan-1-one

• ChemBase编号: 629544
• 分子式: C17H19F3N4O
• 平均质量: 352.3541696
• 单一同位素质量: 352.15109591
• SMILES: c1(n(ccn1)C)CN1CCN(C(=O)Cc2c(c(c(cc2)F)F)F)CC1
• Canonical SMILES: O=C(N1CCN(CC1)Cc1nccn1C)Cc1ccc(c(c1F)F)F
• InChI: InChI=1S/C17H19F3N4O/c1-22-5-4-21-14(22)11-23-6-8-24(9-7-23)15(25)10-12-2-3-13(18)17(20)16(12)19/h2-5H,6-11H2,1H3
• InChIKey: LUUBXYYRGKLLGK-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-{4-[(1-methyl-1H-imidazol-2-yl)methyl]piperazin-1-yl}-2-(2,3,4-trifluorophenyl)ethan-1-one
• IUPAC传统名: 1-{4-[(1-methylimidazol-2-yl)methyl]piperazin-1-yl}-2-(2,3,4-trifluorophenyl)ethanone
• 别名: 1-[(1-methyl-1H-imidazol-2-yl)methyl]-4-[(2,3,4-trifluorophenyl)acetyl]piperazine

理论计算性质

JChem

• 质子受体: 3
• 质子供体: 0
• LogD (pH = 5.5): 0.8222834
• LogD (pH = 7.4): 1.4082808
• Log P: 1.4294746
• 摩尔折射率: 87.4716 cm^3
• 极化性: 32.544678 Å^3
• 极化表面积: 41.37 Å^2
• 可自由旋转的化学键: 4
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 3
• 质子供体: 0
• Log P: 1.47
• LOG S: -3.02
• 极化表面积: 41.37 Å^2
• 可自由旋转的化学键: 4