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

• ChemBase编号: 728130
• 分子式: C20H20F3N5
• 平均质量: 387.4015096
• 单一同位素质量: 387.16708033
• SMILES: c1(n(Cc2cnccc2)ccn1)C1CN(c2nc(C(F)(F)F)ccc2)CCC1
• Canonical SMILES: FC(c1cccc(n1)N1CCCC(C1)c1nccn1Cc1cccnc1)(F)F
• InChI: InChI=1S/C20H20F3N5/c21-20(22,23)17-6-1-7-18(26-17)27-10-3-5-16(14-27)19-25-9-11-28(19)13-15-4-2-8-24-12-15/h1-2,4,6-9,11-12,16H,3,5,10,13-14H2
• InChIKey: SCBIZERQCFDHPR-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-{3-[1-(pyridin-3-ylmethyl)-1H-imidazol-2-yl]piperidin-1-yl}-6-(trifluoromethyl)pyridine
• IUPAC传统名: 2-{3-[1-(pyridin-3-ylmethyl)imidazol-2-yl]piperidin-1-yl}-6-(trifluoromethyl)pyridine
• 别名: 2-{3-[1-(pyridin-3-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): 2.7959638
• LogD (pH = 7.4): 3.775654
• Log P: 3.8824546
• 摩尔折射率: 100.635 cm^3
• 极化性: 36.871033 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