1-{7-methylimidazo[1,2-a]pyridine-2-carbonyl}-4-[3-(trifluoromethyl)phenyl]piperazine

• ChemBase编号: 659660
• 分子式: C20H19F3N4O
• 平均质量: 388.3862696
• 单一同位素质量: 388.15109591
• SMILES: c1(nc2n(c1)ccc(c2)C)C(=O)N1CCN(c2cc(C(F)(F)F)ccc2)CC1
• Canonical SMILES: Cc1ccn2c(c1)nc(c2)C(=O)N1CCN(CC1)c1cccc(c1)C(F)(F)F
• InChI: InChI=1S/C20H19F3N4O/c1-14-5-6-27-13-17(24-18(27)11-14)19(28)26-9-7-25(8-10-26)16-4-2-3-15(12-16)20(21,22)23/h2-6,11-13H,7-10H2,1H3
• InChIKey: QCWKXJSNGSKJER-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-{7-methylimidazo[1,2-a]pyridine-2-carbonyl}-4-[3-(trifluoromethyl)phenyl]piperazine
• IUPAC传统名: 1-{7-methylimidazo[1,2-a]pyridine-2-carbonyl}-4-[3-(trifluoromethyl)phenyl]piperazine
• 别名: 7-methyl-2-({4-[3-(trifluoromethyl)phenyl]-1-piperazinyl}carbonyl)imidazo[1,2-a]pyridine

理论计算性质

JChem

• 质子受体: 3
• 质子供体: 0
• LogD (pH = 5.5): 3.567616
• LogD (pH = 7.4): 3.572835
• Log P: 3.5729017
• 摩尔折射率: 101.9997 cm^3
• 极化性: 36.332134 Å^3
• 极化表面积: 40.85 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: 3
• 质子供体: 0
• Log P: 3.04
• LOG S: -6.1
• 极化表面积: 40.85 Å^2
• 可自由旋转的化学键: 2