1-{2-phenylimidazo[1,2-a]pyridine-6-carbonyl}-4-(trifluoromethyl)piperidine

• ChemBase编号: 457670
• 分子式: C20H18F3N3O
• 平均质量: 373.3716296
• 单一同位素质量: 373.14019687
• SMILES: c1(C(=O)N2CCC(C(F)(F)F)CC2)cn2c(nc(c2)c2ccccc2)cc1
• Canonical SMILES: O=C(c1ccc2n(c1)cc(n2)c1ccccc1)N1CCC(CC1)C(F)(F)F
• InChI: InChI=1S/C20H18F3N3O/c21-20(22,23)16-8-10-25(11-9-16)19(27)15-6-7-18-24-17(13-26(18)12-15)14-4-2-1-3-5-14/h1-7,12-13,16H,8-11H2
• InChIKey: LJMIXWQYXUHQPQ-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-{2-phenylimidazo[1,2-a]pyridine-6-carbonyl}-4-(trifluoromethyl)piperidine
• IUPAC传统名: 1-{2-phenylimidazo[1,2-a]pyridine-6-carbonyl}-4-(trifluoromethyl)piperidine
• 别名: 2-phenyl-6-{[4-(trifluoromethyl)piperidin-1-yl]carbonyl}imidazo[1,2-a]pyridine

理论计算性质

JChem

• 质子受体: 2
• 质子供体: 0
• LogD (pH = 5.5): 3.3172414
• LogD (pH = 7.4): 3.502297
• Log P: 3.5052972
• 摩尔折射率: 97.1209 cm^3
• 极化性: 36.526775 Å^3
• 极化表面积: 37.61 Å^2
• 可自由旋转的化学键: 3
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 2
• 质子供体: 0
• Log P: 2.65
• LOG S: -4.18
• 极化表面积: 37.61 Å^2
• 可自由旋转的化学键: 3