dimethyl[2-(2-{1-[6-(trifluoromethyl)pyridin-2-yl]piperidin-3-yl}-1H-imidazol-1-yl)ethyl]amine

• ChemBase编号: 337347
• 分子式: C18H24F3N5
• 平均质量: 367.4118696
• 单一同位素质量: 367.19838045
• SMILES: c1(C2CN(c3nc(C(F)(F)F)ccc3)CCC2)n(ccn1)CCN(C)C
• Canonical SMILES: CN(CCn1ccnc1C1CCCN(C1)c1cccc(n1)C(F)(F)F)C
• InChI: InChI=1S/C18H24F3N5/c1-24(2)11-12-25-10-8-22-17(25)14-5-4-9-26(13-14)16-7-3-6-15(23-16)18(19,20)21/h3,6-8,10,14H,4-5,9,11-13H2,1-2H3
• InChIKey: DYMSRBSTIDHOEL-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: dimethyl[2-(2-{1-[6-(trifluoromethyl)pyridin-2-yl]piperidin-3-yl}-1H-imidazol-1-yl)ethyl]amine
• IUPAC传统名: dimethyl[2-(2-{1-[6-(trifluoromethyl)pyridin-2-yl]piperidin-3-yl}imidazol-1-yl)ethyl]amine
• 别名: N,N-dimethyl-2-(2-{1-[6-(trifluoromethyl)pyridin-2-yl]piperidin-3-yl}-1H-imidazol-1-yl)ethanamine

理论计算性质

JChem

• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): -0.3555217
• LogD (pH = 7.4): 1.8050252
• Log P: 3.3942986
• 摩尔折射率: 96.1984 cm^3
• 极化性: 35.232513 Å^3
• 极化表面积: 37.19 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: 2.89
• LOG S: -3.34
• 极化表面积: 37.19 Å^2
• 可自由旋转的化学键: 6