1-(3-fluoropyridin-4-yl)-4-[3-(propan-2-yl)-1H-pyrazol-1-yl]piperidine-4-carboxylic acid

• ChemBase编号: 714912
• 分子式: C17H21FN4O2
• 平均质量: 332.3726432
• 单一同位素质量: 332.16485415
• SMILES: C1(n2nc(cc2)C(C)C)(C(=O)O)CCN(c2c(F)cncc2)CC1
• Canonical SMILES: OC(=O)C1(CCN(CC1)c1ccncc1F)n1ccc(n1)C(C)C
• InChI: InChI=1S/C17H21FN4O2/c1-12(2)14-4-8-22(20-14)17(16(23)24)5-9-21(10-6-17)15-3-7-19-11-13(15)18/h3-4,7-8,11-12H,5-6,9-10H2,1-2H3,(H,23,24)
• InChIKey: DXJDLMXTTVWSLF-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-(3-fluoropyridin-4-yl)-4-[3-(propan-2-yl)-1H-pyrazol-1-yl]piperidine-4-carboxylic acid
• IUPAC传统名: 1-(3-fluoropyridin-4-yl)-4-(3-isopropylpyrazol-1-yl)piperidine-4-carboxylic acid
• 别名: 1-(3-fluoropyridin-4-yl)-4-(3-isopropyl-1H-pyrazol-1-yl)piperidine-4-carboxylic acid

理论计算性质

JChem

• Acid pKa: 3.748901
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): 1.0744593
• LogD (pH = 7.4): 0.080542386
• Log P: 1.1179206
• 摩尔折射率: 98.8878 cm^3
• 极化性: 32.974606 Å^3
• 极化表面积: 71.25 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: 4
• 质子供体: 1
• Log P: 2.4
• LOG S: -3.28
• 极化表面积: 71.25 Å^2
• 可自由旋转的化学键: 4