1-(3-fluoropyridin-4-yl)-4-(4-methyl-1H-pyrazol-1-yl)piperidine-4-carboxylic acid

• ChemBase编号: 711398
• 分子式: C15H17FN4O2
• 平均质量: 304.3194832
• 单一同位素质量: 304.13355402
• SMILES: C1(n2ncc(c2)C)(C(=O)O)CCN(c2c(F)cncc2)CC1
• Canonical SMILES: Cc1cnn(c1)C1(CCN(CC1)c1ccncc1F)C(=O)O
• InChI: InChI=1S/C15H17FN4O2/c1-11-8-18-20(10-11)15(14(21)22)3-6-19(7-4-15)13-2-5-17-9-12(13)16/h2,5,8-10H,3-4,6-7H2,1H3,(H,21,22)
• InChIKey: XSAOQBXAAZJDRH-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-(3-fluoropyridin-4-yl)-4-(4-methyl-1H-pyrazol-1-yl)piperidine-4-carboxylic acid
• IUPAC传统名: 1-(3-fluoropyridin-4-yl)-4-(4-methylpyrazol-1-yl)piperidine-4-carboxylic acid
• 别名: 1-(3-fluoropyridin-4-yl)-4-(4-methyl-1H-pyrazol-1-yl)piperidine-4-carboxylic acid

理论计算性质

JChem

• Acid pKa: 3.5761456
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): 0.20851421
• LogD (pH = 7.4): -0.78477305
• Log P: 0.25123098
• 摩尔折射率: 90.1361 cm^3
• 极化性: 29.323626 Å^3
• 极化表面积: 71.25 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: 4
• 质子供体: 1
• Log P: 1.52
• LOG S: -2.32
• 极化表面积: 71.25 Å^2
• 可自由旋转的化学键: 3