5-(4,4-difluoropiperidine-1-carbonyl)-1H-imidazole-4-carboxylic acid

• ChemBase编号: 452142
• 分子式: C10H11F2N3O3
• 平均质量: 259.2094464
• 单一同位素质量: 259.07684767
• SMILES: c1(c(nc[nH]1)C(=O)O)C(=O)N1CCC(CC1)(F)F
• Canonical SMILES: O=C(c1[nH]cnc1C(=O)O)N1CCC(CC1)(F)F
• InChI: InChI=1S/C10H11F2N3O3/c11-10(12)1-3-15(4-2-10)8(16)6-7(9(17)18)14-5-13-6/h5H,1-4H2,(H,13,14)(H,17,18)
• InChIKey: DJMDQJKNMNNSPB-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 5-(4,4-difluoropiperidine-1-carbonyl)-1H-imidazole-4-carboxylic acid
• IUPAC传统名: 5-(4,4-difluoropiperidine-1-carbonyl)-1H-imidazole-4-carboxylic acid
• 别名: 5-[(4,4-difluoropiperidin-1-yl)carbonyl]-1H-imidazole-4-carboxylic acid

理论计算性质

JChem

• Acid pKa: 2.327564
• 质子受体: 4
• 质子供体: 2
• LogD (pH = 5.5): -1.5284866
• LogD (pH = 7.4): -2.9283574
• Log P: -0.21676469
• 摩尔折射率: 56.2489 cm^3
• 极化性: 20.672787 Å^3
• 极化表面积: 86.29 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: 4
• 质子供体: 2
• Log P: -0.49
• LOG S: -1.98
• 极化表面积: 86.29 Å^2
• 可自由旋转的化学键: 2