1-{3-fluoro-6-methylimidazo[1,2-a]pyridine-2-carbonyl}-4-phenylpiperidine-4-carbonitrile

• ChemBase编号: 558208
• 分子式: C21H19FN4O
• 平均质量: 362.4001632
• 单一同位素质量: 362.15428947
• SMILES: c1(c(n2c(n1)ccc(c2)C)F)C(=O)N1CCC(C#N)(CC1)c1ccccc1
• Canonical SMILES: N#CC1(CCN(CC1)C(=O)c1nc2n(c1F)cc(cc2)C)c1ccccc1
• InChI: InChI=1S/C21H19FN4O/c1-15-7-8-17-24-18(19(22)26(17)13-15)20(27)25-11-9-21(14-23,10-12-25)16-5-3-2-4-6-16/h2-8,13H,9-12H2,1H3
• InChIKey: WHMRPKUWZAATBN-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-{3-fluoro-6-methylimidazo[1,2-a]pyridine-2-carbonyl}-4-phenylpiperidine-4-carbonitrile
• IUPAC传统名: 1-{3-fluoro-6-methylimidazo[1,2-a]pyridine-2-carbonyl}-4-phenylpiperidine-4-carbonitrile
• 别名: 1-[(3-fluoro-6-methylimidazo[1,2-a]pyridin-2-yl)carbonyl]-4-phenylpiperidine-4-carbonitrile

理论计算性质

JChem

• 质子受体: 3
• 质子供体: 0
• LogD (pH = 5.5): 2.8090117
• LogD (pH = 7.4): 2.8091557
• Log P: 2.8091574
• 摩尔折射率: 101.6055 cm^3
• 极化性: 37.317234 Å^3
• 极化表面积: 61.4 Å^2
• 可自由旋转的化学键: 2
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 3
• 质子供体: 0
• Log P: 1.95
• LOG S: -3.77
• 极化表面积: 61.4 Å^2
• 可自由旋转的化学键: 2