4-(2,6-dimethylpyridin-4-yl)-N-(6-fluoropyridin-3-yl)piperazine-1-carboxamide

• ChemBase编号: 688429
• 分子式: C17H20FN5O
• 平均质量: 329.3720032
• 单一同位素质量: 329.16518851
• SMILES: C(=O)(N1CCN(c2cc(nc(c2)C)C)CC1)Nc1cnc(F)cc1
• Canonical SMILES: O=C(N1CCN(CC1)c1cc(C)nc(c1)C)Nc1ccc(nc1)F
• InChI: InChI=1S/C17H20FN5O/c1-12-9-15(10-13(2)20-12)22-5-7-23(8-6-22)17(24)21-14-3-4-16(18)19-11-14/h3-4,9-11H,5-8H2,1-2H3,(H,21,24)
• InChIKey: FUMNXQKDWIGFMC-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 4-(2,6-dimethylpyridin-4-yl)-N-(6-fluoropyridin-3-yl)piperazine-1-carboxamide
• IUPAC传统名: 4-(2,6-dimethylpyridin-4-yl)-N-(6-fluoropyridin-3-yl)piperazine-1-carboxamide
• 别名: 4-(2,6-dimethylpyridin-4-yl)-N-(6-fluoropyridin-3-yl)piperazine-1-carboxamide

理论计算性质

JChem

• Acid pKa: 12.236234
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): -0.48437285
• LogD (pH = 7.4): -0.18504514
• Log P: 1.4270307
• 摩尔折射率: 92.04 cm^3
• 极化性: 33.302174 Å^3
• 极化表面积: 61.36 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: 1
• Log P: 1.29
• LOG S: -2.7
• 极化表面积: 61.36 Å^2
• 可自由旋转的化学键: 2