2-(2,3-difluorophenyl)-1-[3-(1-methyl-1H-imidazol-2-yl)piperidin-1-yl]ethan-1-one

• ChemBase编号: 603382
• 分子式: C17H19F2N3O
• 平均质量: 319.3490664
• 单一同位素质量: 319.14961868
• SMILES: c1(C2CN(C(=O)Cc3c(c(F)ccc3)F)CCC2)n(ccn1)C
• Canonical SMILES: O=C(N1CCCC(C1)c1nccn1C)Cc1cccc(c1F)F
• InChI: InChI=1S/C17H19F2N3O/c1-21-9-7-20-17(21)13-5-3-8-22(11-13)15(23)10-12-4-2-6-14(18)16(12)19/h2,4,6-7,9,13H,3,5,8,10-11H2,1H3
• InChIKey: JPKJHVMXADRKOD-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-(2,3-difluorophenyl)-1-[3-(1-methyl-1H-imidazol-2-yl)piperidin-1-yl]ethan-1-one
• IUPAC传统名: 2-(2,3-difluorophenyl)-1-[3-(1-methylimidazol-2-yl)piperidin-1-yl]ethanone
• 别名: 1-[(2,3-difluorophenyl)acetyl]-3-(1-methyl-1H-imidazol-2-yl)piperidine

理论计算性质

JChem

• 质子受体: 2
• 质子供体: 0
• LogD (pH = 5.5): 1.5083039
• LogD (pH = 7.4): 2.1599033
• Log P: 2.190688
• 摩尔折射率: 83.3484 cm^3
• 极化性: 31.250265 Å^3
• 极化表面积: 38.13 Å^2
• 可自由旋转的化学键: 3
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 2
• 质子供体: 0
• Log P: 1.64
• LOG S: -2.93
• 极化表面积: 38.13 Å^2
• 可自由旋转的化学键: 3