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

• ChemBase编号: 690235
• 分子式: C13H14FN5O2
• 平均质量: 291.2809632
• 单一同位素质量: 291.11315293
• SMILES: C1(n2cncc2)(C(=O)O)CCN(c2ncc(cn2)F)CC1
• Canonical SMILES: Fc1cnc(nc1)N1CCC(CC1)(C(=O)O)n1cncc1
• InChI: InChI=1S/C13H14FN5O2/c14-10-7-16-12(17-8-10)18-4-1-13(2-5-18,11(20)21)19-6-3-15-9-19/h3,6-9H,1-2,4-5H2,(H,20,21)
• InChIKey: UQQUFAMFDSFYEL-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 3.217425
• 质子受体: 6
• 质子供体: 1
• LogD (pH = 5.5): -0.24064331
• LogD (pH = 7.4): -0.95484346
• Log P: -0.22130568
• 摩尔折射率: 72.8102 cm^3
• 极化性: 26.754314 Å^3
• 极化表面积: 84.14 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: 1.33
• LOG S: -2.06
• 极化表面积: 84.14 Å^2
• 可自由旋转的化学键: 3