1-{3-fluoroimidazo[1,2-a]pyridine-2-carbonyl}-4-[2-(3-methoxyphenoxy)ethyl]piperazine

• ChemBase编号: 640181
• 分子式: C21H23FN4O3
• 平均质量: 398.4307232
• 单一同位素质量: 398.17541884
• SMILES: c1(c(n2c(n1)cccc2)F)C(=O)N1CCN(CC1)CCOc1cc(OC)ccc1
• Canonical SMILES: COc1cccc(c1)OCCN1CCN(CC1)C(=O)c1nc2n(c1F)cccc2
• InChI: InChI=1S/C21H23FN4O3/c1-28-16-5-4-6-17(15-16)29-14-13-24-9-11-25(12-10-24)21(27)19-20(22)26-8-3-2-7-18(26)23-19/h2-8,15H,9-14H2,1H3
• InChIKey: UYNCHMWBUQCYKX-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-{3-fluoroimidazo[1,2-a]pyridine-2-carbonyl}-4-[2-(3-methoxyphenoxy)ethyl]piperazine
• IUPAC传统名: 1-{3-fluoroimidazo[1,2-a]pyridine-2-carbonyl}-4-[2-(3-methoxyphenoxy)ethyl]piperazine
• 别名: 3-fluoro-2-({4-[2-(3-methoxyphenoxy)ethyl]piperazin-1-yl}carbonyl)imidazo[1,2-a]pyridine

理论计算性质

JChem

• 质子受体: 5
• 质子供体: 0
• LogD (pH = 5.5): 0.95102566
• LogD (pH = 7.4): 1.7756584
• Log P: 1.8083562
• 摩尔折射率: 107.6726 cm^3
• 极化性: 40.463943 Å^3
• 极化表面积: 59.31 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: 0
• Log P: 1.39
• LOG S: -3.29
• 极化表面积: 59.31 Å^2
• 可自由旋转的化学键: 6