{[2-(morpholine-4-carbonyl)imidazo[1,2-a]pyridin-3-yl]methyl}({[3-(trifluoromethyl)phenyl]methyl})amine

• ChemBase编号: 403028
• 分子式: C21H21F3N4O2
• 平均质量: 418.4122496
• 单一同位素质量: 418.16166059
• SMILES: c1(nc2n(c1CNCc1cc(C(F)(F)F)ccc1)cccc2)C(=O)N1CCOCC1
• Canonical SMILES: O=C(c1nc2n(c1CNCc1cccc(c1)C(F)(F)F)cccc2)N1CCOCC1
• InChI: InChI=1S/C21H21F3N4O2/c22-21(23,24)16-5-3-4-15(12-16)13-25-14-17-19(20(29)27-8-10-30-11-9-27)26-18-6-1-2-7-28(17)18/h1-7,12,25H,8-11,13-14H2
• InChIKey: WOLRUWHPPORQFS-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: {[2-(morpholine-4-carbonyl)imidazo[1,2-a]pyridin-3-yl]methyl}({[3-(trifluoromethyl)phenyl]methyl})amine
• IUPAC传统名: {[2-(morpholine-4-carbonyl)imidazo[1,2-a]pyridin-3-yl]methyl}({[3-(trifluoromethyl)phenyl]methyl})amine
• 别名: 1-[2-(4-morpholinylcarbonyl)imidazo[1,2-a]pyridin-3-yl]-N-[3-(trifluoromethyl)benzyl]methanamine

理论计算性质

JChem

• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): -0.06077679
• LogD (pH = 7.4): 1.667195
• Log P: 2.3055632
• 摩尔折射率: 107.2225 cm^3
• 极化性: 39.329765 Å^3
• 极化表面积: 58.87 Å^2
• 可自由旋转的化学键: 6
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 1
• Log P: 1.59
• LOG S: -4.44
• 极化表面积: 58.87 Å^2
• 可自由旋转的化学键: 5