1-(3-{1-[2-(dimethylamino)ethyl]-1H-imidazol-2-yl}piperidin-1-yl)-2-(2,3,4-trifluorophenyl)ethan-1-one

• ChemBase编号: 430971
• 分子式: C20H25F3N4O
• 平均质量: 394.4339096
• 单一同位素质量: 394.1980461
• SMILES: c1(C2CN(C(=O)Cc3c(c(c(cc3)F)F)F)CCC2)n(ccn1)CCN(C)C
• Canonical SMILES: CN(CCn1ccnc1C1CCCN(C1)C(=O)Cc1ccc(c(c1F)F)F)C
• InChI: InChI=1S/C20H25F3N4O/c1-25(2)10-11-26-9-7-24-20(26)15-4-3-8-27(13-15)17(28)12-14-5-6-16(21)19(23)18(14)22/h5-7,9,15H,3-4,8,10-13H2,1-2H3
• InChIKey: QWRIAKFGGOQJGU-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-(3-{1-[2-(dimethylamino)ethyl]-1H-imidazol-2-yl}piperidin-1-yl)-2-(2,3,4-trifluorophenyl)ethan-1-one
• IUPAC传统名: 1-(3-{1-[2-(dimethylamino)ethyl]imidazol-2-yl}piperidin-1-yl)-2-(2,3,4-trifluorophenyl)ethanone
• 别名: N,N-dimethyl-2-(2-{1-[(2,3,4-trifluorophenyl)acetyl]piperidin-3-yl}-1H-imidazol-1-yl)ethanamine

理论计算性质

JChem

• 质子受体: 3
• 质子供体: 0
• LogD (pH = 5.5): -1.1327492
• LogD (pH = 7.4): 0.822725
• Log P: 2.3520343
• 摩尔折射率: 101.5839 cm^3
• 极化性: 38.00999 Å^3
• 极化表面积: 41.37 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: 0
• Log P: 1.8
• LOG S: -3.61
• 极化表面积: 41.37 Å^2
• 可自由旋转的化学键: 6