4-(3-tert-butyl-1H-pyrazol-1-yl)-1-[(5-ethylpyridin-2-yl)methyl]piperidine-4-carboxylic acid

• ChemBase编号: 407317
• 分子式: C21H30N4O2
• 平均质量: 370.4885
• 单一同位素质量: 370.23687622
• SMILES: C1(n2nc(cc2)C(C)(C)C)(C(=O)O)CCN(CC1)Cc1ncc(cc1)CC
• Canonical SMILES: CCc1ccc(nc1)CN1CCC(CC1)(C(=O)O)n1ccc(n1)C(C)(C)C
• InChI: InChI=1S/C21H30N4O2/c1-5-16-6-7-17(22-14-16)15-24-12-9-21(10-13-24,19(26)27)25-11-8-18(23-25)20(2,3)4/h6-8,11,14H,5,9-10,12-13,15H2,1-4H3,(H,26,27)
• InChIKey: WTSULQOULHENRJ-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 4-(3-tert-butyl-1H-pyrazol-1-yl)-1-[(5-ethylpyridin-2-yl)methyl]piperidine-4-carboxylic acid
• IUPAC传统名: 4-(3-tert-butylpyrazol-1-yl)-1-[(5-ethylpyridin-2-yl)methyl]piperidine-4-carboxylic acid
• 别名: 4-(3-tert-butyl-1H-pyrazol-1-yl)-1-[(5-ethylpyridin-2-yl)methyl]piperidine-4-carboxylic acid

理论计算性质

JChem

• Acid pKa: 3.428799
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): 0.89567477
• LogD (pH = 7.4): 0.7440724
• Log P: 0.89230037
• 摩尔折射率: 116.4065 cm^3
• 极化性: 40.918102 Å^3
• 极化表面积: 71.25 Å^2
• 可自由旋转的化学键: 6
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 1
• Log P: 3.09
• LOG S: -5.31
• 极化表面积: 71.25 Å^2
• 可自由旋转的化学键: 6