1-[4-(dimethylamino)-5-fluoropyrimidin-2-yl]-4-(1H-imidazol-1-yl)piperidine-4-carboxylic acid

• ChemBase编号: 434174
• 分子式: C15H19FN6O2
• 平均质量: 334.3487632
• 单一同位素质量: 334.1553521
• SMILES: n1c(N2CCC(n3cncc3)(C(=O)O)CC2)ncc(c1N(C)C)F
• Canonical SMILES: OC(=O)C1(CCN(CC1)c1ncc(c(n1)N(C)C)F)n1cncc1
• InChI: InChI=1S/C15H19FN6O2/c1-20(2)12-11(16)9-18-14(19-12)21-6-3-15(4-7-21,13(23)24)22-8-5-17-10-22/h5,8-10H,3-4,6-7H2,1-2H3,(H,23,24)
• InChIKey: FIRJYFYFDBUTSM-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-[4-(dimethylamino)-5-fluoropyrimidin-2-yl]-4-(1H-imidazol-1-yl)piperidine-4-carboxylic acid
• IUPAC传统名: 1-[4-(dimethylamino)-5-fluoropyrimidin-2-yl]-4-(imidazol-1-yl)piperidine-4-carboxylic acid
• 别名: 1-[4-(dimethylamino)-5-fluoropyrimidin-2-yl]-4-(1H-imidazol-1-yl)piperidine-4-carboxylic acid

理论计算性质

JChem

• Acid pKa: 3.168906
• 质子受体: 7
• 质子供体: 1
• LogD (pH = 5.5): 0.32593504
• LogD (pH = 7.4): -0.25323305
• Log P: 0.36587626
• 摩尔折射率: 87.5523 cm^3
• 极化性: 31.557755 Å^3
• 极化表面积: 87.38 Å^2
• 可自由旋转的化学键: 4
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 1
• Log P: 2.55
• LOG S: -3.42
• 极化表面积: 87.38 Å^2
• 可自由旋转的化学键: 4