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

• ChemBase编号: 411941
• 分子式: C16H25F3N4O
• 平均质量: 346.3911096
• 单一同位素质量: 346.1980461
• SMILES: c1(n(ccn1)CCN(C)C)C1CCN(C(=O)CCC(F)(F)F)CC1
• Canonical SMILES: CN(CCn1ccnc1C1CCN(CC1)C(=O)CCC(F)(F)F)C
• InChI: InChI=1S/C16H25F3N4O/c1-21(2)11-12-23-10-7-20-15(23)13-4-8-22(9-5-13)14(24)3-6-16(17,18)19/h7,10,13H,3-6,8-9,11-12H2,1-2H3
• InChIKey: VTLIDPKFRRYTKL-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-(4-{1-[2-(dimethylamino)ethyl]-1H-imidazol-2-yl}piperidin-1-yl)-4,4,4-trifluorobutan-1-one
• IUPAC传统名: 1-(4-{1-[2-(dimethylamino)ethyl]imidazol-2-yl}piperidin-1-yl)-4,4,4-trifluorobutan-1-one
• 别名: N,N-dimethyl-2-{2-[1-(4,4,4-trifluorobutanoyl)-4-piperidinyl]-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): -2.2271886
• LogD (pH = 7.4): -0.26225433
• Log P: 1.2689474
• 摩尔折射率: 86.378 cm^3
• 极化性: 32.29624 Å^3
• 极化表面积: 41.37 Å^2
• 可自由旋转的化学键: 7
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 3
• 质子供体: 0
• Log P: 1.21
• LOG S: -2.76
• 极化表面积: 41.37 Å^2
• 可自由旋转的化学键: 7