1-{3-fluoro-5-methylimidazo[1,2-a]pyridine-2-carbonyl}-3-methyl-3-phenylpiperidine

• ChemBase编号: 431982
• 分子式: C21H22FN3O
• 平均质量: 351.4172832
• 单一同位素质量: 351.17469056
• SMILES: c1(c(n2c(n1)cccc2C)F)C(=O)N1CC(c2ccccc2)(CCC1)C
• Canonical SMILES: O=C(c1nc2n(c1F)c(C)ccc2)N1CCCC(C1)(C)c1ccccc1
• InChI: InChI=1S/C21H22FN3O/c1-15-8-6-11-17-23-18(19(22)25(15)17)20(26)24-13-7-12-21(2,14-24)16-9-4-3-5-10-16/h3-6,8-11H,7,12-14H2,1-2H3
• InChIKey: VCKIMNIHYFLZKC-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-{3-fluoro-5-methylimidazo[1,2-a]pyridine-2-carbonyl}-3-methyl-3-phenylpiperidine
• IUPAC传统名: 1-{3-fluoro-5-methylimidazo[1,2-a]pyridine-2-carbonyl}-3-methyl-3-phenylpiperidine
• 别名: 3-fluoro-5-methyl-2-[(3-methyl-3-phenylpiperidin-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): 3.4014828
• LogD (pH = 7.4): 3.4015625
• Log P: 3.4015634
• 摩尔折射率: 100.8635 cm^3
• 极化性: 37.4599 Å^3
• 极化表面积: 37.61 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: 2
• 质子供体: 0
• Log P: 3.42
• LOG S: -6.32
• 极化表面积: 37.61 Å^2
• 可自由旋转的化学键: 2