4-(3-tert-butyl-1H-pyrazol-1-yl)-1-[(6-methylpyridin-2-yl)methyl]piperidine-4-carboxylic acid

• ChemBase编号: 750047
• 分子式: C20H28N4O2
• 平均质量: 356.46192
• 单一同位素质量: 356.22122616
• SMILES: C1(n2nc(cc2)C(C)(C)C)(C(=O)O)CCN(CC1)Cc1nc(ccc1)C
• Canonical SMILES: Cc1cccc(n1)CN1CCC(CC1)(C(=O)O)n1ccc(n1)C(C)(C)C
• InChI: InChI=1S/C20H28N4O2/c1-15-6-5-7-16(21-15)14-23-12-9-20(10-13-23,18(25)26)24-11-8-17(22-24)19(2,3)4/h5-8,11H,9-10,12-14H2,1-4H3,(H,25,26)
• InChIKey: WYQTZLNAMXPTIZ-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 4-(3-tert-butyl-1H-pyrazol-1-yl)-1-[(6-methylpyridin-2-yl)methyl]piperidine-4-carboxylic acid
• IUPAC传统名: 4-(3-tert-butylpyrazol-1-yl)-1-[(6-methylpyridin-2-yl)methyl]piperidine-4-carboxylic acid
• 别名: 4-(3-tert-butyl-1H-pyrazol-1-yl)-1-[(6-methylpyridin-2-yl)methyl]piperidine-4-carboxylic acid

理论计算性质

JChem

• Acid pKa: 3.4106305
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): 0.061283566
• LogD (pH = 7.4): -0.05965699
• Log P: 0.059204943
• 摩尔折射率: 111.3558 cm^3
• 极化性: 39.078724 Å^3
• 极化表面积: 71.25 Å^2
• 可自由旋转的化学键: 5
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 1
• Log P: 2.56
• LOG S: -4.75
• 极化表面积: 71.25 Å^2
• 可自由旋转的化学键: 5