1-{3-fluoro-5-methylimidazo[1,2-a]pyridine-2-carbonyl}-4-[(1-methylpiperidin-4-yl)methyl]piperazine

• ChemBase编号: 656882
• 分子式: C20H28FN5O
• 平均质量: 373.4676232
• 单一同位素质量: 373.22778876
• SMILES: c1(c(n2c(n1)cccc2C)F)C(=O)N1CCN(CC2CCN(CC2)C)CC1
• Canonical SMILES: CN1CCC(CC1)CN1CCN(CC1)C(=O)c1nc2n(c1F)c(C)ccc2
• InChI: InChI=1S/C20H28FN5O/c1-15-4-3-5-17-22-18(19(21)26(15)17)20(27)25-12-10-24(11-13-25)14-16-6-8-23(2)9-7-16/h3-5,16H,6-14H2,1-2H3
• InChIKey: WFUGJTDEVNSHSA-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-methylpiperidin-4-yl)methyl]piperazine
• IUPAC传统名: 1-{3-fluoro-5-methylimidazo[1,2-a]pyridine-2-carbonyl}-4-[(1-methylpiperidin-4-yl)methyl]piperazine
• 别名: 3-fluoro-5-methyl-2-({4-[(1-methylpiperidin-4-yl)methyl]piperazin-1-yl}carbonyl)imidazo[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): -4.0709314
• LogD (pH = 7.4): -1.0628091
• Log P: 1.0089461
• 摩尔折射率: 106.076 cm^3
• 极化性: 39.416565 Å^3
• 极化表面积: 44.09 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: 4
• 质子供体: 0
• Log P: 1.1
• LOG S: -2.86
• 极化表面积: 44.09 Å^2
• 可自由旋转的化学键: 3