1-{3-fluoro-5-methylimidazo[1,2-a]pyridine-2-carbonyl}-4-[1-(2-methoxyethyl)-1H-imidazol-2-yl]piperidine

• ChemBase编号: 323462
• 分子式: C20H24FN5O2
• 平均质量: 385.4352632
• 单一同位素质量: 385.19140325
• SMILES: c1(c(n2c(n1)cccc2C)F)C(=O)N1CCC(c2n(ccn2)CCOC)CC1
• Canonical SMILES: COCCn1ccnc1C1CCN(CC1)C(=O)c1nc2n(c1F)c(C)ccc2
• InChI: InChI=1S/C20H24FN5O2/c1-14-4-3-5-16-23-17(18(21)26(14)16)20(27)25-9-6-15(7-10-25)19-22-8-11-24(19)12-13-28-2/h3-5,8,11,15H,6-7,9-10,12-13H2,1-2H3
• InChIKey: CLMIDWKHMZZQND-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}-4-[1-(2-methoxyethyl)-1H-imidazol-2-yl]piperidine
• IUPAC传统名: 1-{3-fluoro-5-methylimidazo[1,2-a]pyridine-2-carbonyl}-4-[1-(2-methoxyethyl)imidazol-2-yl]piperidine
• 别名: 3-fluoro-2-({4-[1-(2-methoxyethyl)-1H-imidazol-2-yl]piperidin-1-yl}carbonyl)-5-methylimidazo[1,2-a]pyridine

理论计算性质

JChem

• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): 0.45292228
• LogD (pH = 7.4): 1.0959166
• Log P: 1.125417
• 摩尔折射率: 104.8887 cm^3
• 极化性: 38.63972 Å^3
• 极化表面积: 64.66 Å^2
• 可自由旋转的化学键: 5
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 0
• Log P: 0.47
• LOG S: -2.41
• 极化表面积: 64.66 Å^2
• 可自由旋转的化学键: 5