2-{3-[1-(pyridin-4-ylmethyl)-1H-imidazol-2-yl]piperidin-1-yl}-6-(trifluoromethyl)pyridine

• ChemBase编号: 503056
• 分子式: C20H20F3N5
• 平均质量: 387.4015096
• 单一同位素质量: 387.16708033
• SMILES: c1(n(ccn1)Cc1ccncc1)C1CN(c2nc(C(F)(F)F)ccc2)CCC1
• Canonical SMILES: FC(c1cccc(n1)N1CCCC(C1)c1nccn1Cc1ccncc1)(F)F
• InChI: InChI=1S/C20H20F3N5/c21-20(22,23)17-4-1-5-18(26-17)27-11-2-3-16(14-27)19-25-10-12-28(19)13-15-6-8-24-9-7-15/h1,4-10,12,16H,2-3,11,13-14H2
• InChIKey: AUCDYKLGIOYQGZ-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-{3-[1-(pyridin-4-ylmethyl)-1H-imidazol-2-yl]piperidin-1-yl}-6-(trifluoromethyl)pyridine
• IUPAC传统名: 2-{3-[1-(pyridin-4-ylmethyl)imidazol-2-yl]piperidin-1-yl}-6-(trifluoromethyl)pyridine
• 别名: 2-{3-[1-(pyridin-4-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): 2.694134
• LogD (pH = 7.4): 3.7731164
• Log P: 3.8824546
• 摩尔折射率: 100.635 cm^3
• 极化性: 36.8695 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: 3.02
• LOG S: -3.3
• 极化表面积: 46.84 Å^2
• 可自由旋转的化学键: 5