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

• ChemBase编号: 573218
• 分子式: C18H28N4O3
• 平均质量: 348.43992
• 单一同位素质量: 348.21614078
• SMILES: C1(n2nc(cc2)C(C)(C)C)(C(=O)O)CCN(C(=O)N2CCCC2)CC1
• Canonical SMILES: OC(=O)C1(CCN(CC1)C(=O)N1CCCC1)n1ccc(n1)C(C)(C)C
• InChI: InChI=1S/C18H28N4O3/c1-17(2,3)14-6-11-22(19-14)18(15(23)24)7-12-21(13-8-18)16(25)20-9-4-5-10-20/h6,11H,4-5,7-10,12-13H2,1-3H3,(H,23,24)
• InChIKey: MYLKOWUNJMPYMD-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 4.04706
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 0.32849783
• LogD (pH = 7.4): -1.331163
• Log P: 1.6665325
• 摩尔折射率: 105.1131 cm^3
• 极化性: 36.123184 Å^3
• 极化表面积: 78.67 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: 2.47
• LOG S: -3.85
• 极化表面积: 78.67 Å^2
• 可自由旋转的化学键: 3