2-{4-[1-(pyridin-3-ylmethyl)-1H-imidazol-2-yl]piperidin-1-yl}-5-(trifluoromethyl)pyridine

• ChemBase编号: 573014
• 分子式: C20H20F3N5
• 平均质量: 387.4015096
• 单一同位素质量: 387.16708033
• SMILES: n1(c(ncc1)C1CCN(c2ncc(C(F)(F)F)cc2)CC1)Cc1cnccc1
• Canonical SMILES: FC(c1ccc(nc1)N1CCC(CC1)c1nccn1Cc1cccnc1)(F)F
• InChI: InChI=1S/C20H20F3N5/c21-20(22,23)17-3-4-18(26-13-17)27-9-5-16(6-10-27)19-25-8-11-28(19)14-15-2-1-7-24-12-15/h1-4,7-8,11-13,16H,5-6,9-10,14H2
• InChIKey: UMHPTPZMBRRQPF-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-{4-[1-(pyridin-3-ylmethyl)-1H-imidazol-2-yl]piperidin-1-yl}-5-(trifluoromethyl)pyridine
• IUPAC传统名: 2-{4-[1-(pyridin-3-ylmethyl)imidazol-2-yl]piperidin-1-yl}-5-(trifluoromethyl)pyridine
• 别名: 2-{4-[1-(pyridin-3-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): 2.0333416
• LogD (pH = 7.4): 3.206793
• Log P: 3.3406968
• 摩尔折射率: 101.161 cm^3
• 极化性: 36.86816 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: 2.92
• LOG S: -3.22
• 极化表面积: 46.84 Å^2
• 可自由旋转的化学键: 5