2-{4-[1-(pyridin-2-ylmethyl)-1H-imidazol-2-yl]piperidin-1-yl}-6-(trifluoromethyl)pyridine

• ChemBase编号: 385334
• 分子式: C20H20F3N5
• 平均质量: 387.4015096
• 单一同位素质量: 387.16708033
• SMILES: n1(c(ncc1)C1CCN(c2nc(C(F)(F)F)ccc2)CC1)Cc1ncccc1
• Canonical SMILES: FC(c1cccc(n1)N1CCC(CC1)c1nccn1Cc1ccccn1)(F)F
• InChI: InChI=1S/C20H20F3N5/c21-20(22,23)17-5-3-6-18(26-17)27-11-7-15(8-12-27)19-25-10-13-28(19)14-16-4-1-2-9-24-16/h1-6,9-10,13,15H,7-8,11-12,14H2
• InChIKey: JZHSOHKJTVDDRG-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-{4-[1-(pyridin-2-ylmethyl)-1H-imidazol-2-yl]piperidin-1-yl}-6-(trifluoromethyl)pyridine
• IUPAC传统名: 2-{4-[1-(pyridin-2-ylmethyl)imidazol-2-yl]piperidin-1-yl}-6-(trifluoromethyl)pyridine
• 别名: 2-{4-[1-(pyridin-2-ylmethyl)-1H-imidazol-2-yl]piperidin-1-yl}-6-(trifluoromethyl)pyridine

理论计算性质

JChem

• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): 2.764243
• LogD (pH = 7.4): 3.6811323
• Log P: 3.8080192
• 摩尔折射率: 100.2668 cm^3
• 极化性: 36.87225 Å^3
• 极化表面积: 46.84 Å^2
• 可自由旋转的化学键: 5
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 3
• 质子供体: 0
• Log P: 2.99
• LOG S: -3.28
• 极化表面积: 46.84 Å^2
• 可自由旋转的化学键: 5