2-{3-[1-(pyridin-2-ylmethyl)-1H-imidazol-2-yl]piperidin-1-yl}-5-(trifluoromethyl)pyridine

• ChemBase编号: 593178
• 分子式: C20H20F3N5
• 平均质量: 387.4015096
• 单一同位素质量: 387.16708033
• SMILES: c1(n(ccn1)Cc1ncccc1)C1CN(c2ncc(C(F)(F)F)cc2)CCC1
• Canonical SMILES: FC(c1ccc(nc1)N1CCCC(C1)c1nccn1Cc1ccccn1)(F)F
• InChI: InChI=1S/C20H20F3N5/c21-20(22,23)16-6-7-18(26-12-16)27-10-3-4-15(13-27)19-25-9-11-28(19)14-17-5-1-2-8-24-17/h1-2,5-9,11-12,15H,3-4,10,13-14H2
• InChIKey: HKKAURFXQBZKGE-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-{3-[1-(pyridin-2-ylmethyl)-1H-imidazol-2-yl]piperidin-1-yl}-5-(trifluoromethyl)pyridine
• IUPAC传统名: 2-{3-[1-(pyridin-2-ylmethyl)imidazol-2-yl]piperidin-1-yl}-5-(trifluoromethyl)pyridine
• 别名: 2-{3-[1-(pyridin-2-ylmethyl)-1H-imidazol-2-yl]piperidin-1-yl}-5-(trifluoromethyl)pyridine

理论计算性质

JChem

• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): 2.3733969
• LogD (pH = 7.4): 3.471701
• Log P: 3.5780764
• 摩尔折射率: 100.4848 cm^3
• 极化性: 36.868603 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: 2.95
• LOG S: -3.24
• 极化表面积: 46.84 Å^2
• 可自由旋转的化学键: 5