1-{3-fluoroimidazo[1,2-a]pyridine-2-carbonyl}-4-(1H-imidazol-1-yl)piperidine-4-carboxylic acid

• ChemBase编号: 385602
• 分子式: C17H16FN5O3
• 平均质量: 357.3390432
• 单一同位素质量: 357.12371762
• SMILES: c1(c(n2c(n1)cccc2)F)C(=O)N1CCC(n2cncc2)(C(=O)O)CC1
• Canonical SMILES: O=C(c1nc2n(c1F)cccc2)N1CCC(CC1)(C(=O)O)n1ccnc1
• InChI: InChI=1S/C17H16FN5O3/c18-14-13(20-12-3-1-2-7-23(12)14)15(24)21-8-4-17(5-9-21,16(25)26)22-10-6-19-11-22/h1-3,6-7,10-11H,4-5,8-9H2,(H,25,26)
• InChIKey: VQABXNAVMZPSHU-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-{3-fluoroimidazo[1,2-a]pyridine-2-carbonyl}-4-(1H-imidazol-1-yl)piperidine-4-carboxylic acid
• IUPAC传统名: 1-{3-fluoroimidazo[1,2-a]pyridine-2-carbonyl}-4-(imidazol-1-yl)piperidine-4-carboxylic acid
• 别名: 1-[(3-fluoroimidazo[1,2-a]pyridin-2-yl)carbonyl]-4-(1H-imidazol-1-yl)piperidine-4-carboxylic acid

理论计算性质

JChem

• Acid pKa: 3.351259
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): -0.74430287
• LogD (pH = 7.4): -1.4589107
• Log P: -0.72411346
• 摩尔折射率: 90.104 cm^3
• 极化性: 33.20547 Å^3
• 极化表面积: 92.73 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: 5
• 质子供体: 1
• Log P: -0.37
• LOG S: -2.8
• 极化表面积: 92.73 Å^2
• 可自由旋转的化学键: 3