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

• ChemBase编号: 445981
• 分子式: C18H23FN4O2
• 平均质量: 346.3992232
• 单一同位素质量: 346.18050422
• SMILES: C1(n2nc(cc2)C(C)(C)C)(C(=O)O)CCN(c2c(F)cncc2)CC1
• Canonical SMILES: OC(=O)C1(CCN(CC1)c1ccncc1F)n1ccc(n1)C(C)(C)C
• InChI: InChI=1S/C18H23FN4O2/c1-17(2,3)15-5-9-23(21-15)18(16(24)25)6-10-22(11-7-18)14-4-8-20-12-13(14)19/h4-5,8-9,12H,6-7,10-11H2,1-3H3,(H,24,25)
• InChIKey: OFRDHLOSIQCVBT-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 3.8031693
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): 1.6338929
• LogD (pH = 7.4): 0.63901824
• Log P: 1.6789885
• 摩尔折射率: 103.3888 cm^3
• 极化性: 34.803936 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: 2.75
• LOG S: -3.68
• 极化表面积: 71.25 Å^2
• 可自由旋转的化学键: 4