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

• ChemBase编号: 710067
• 分子式: C19H28N4O3
• 平均质量: 360.45062
• 单一同位素质量: 360.21614078
• SMILES: C1(n2nc(cc2)C(C)(C)C)(C(=O)O)CCN(Cc2onc(c2)CC)CC1
• Canonical SMILES: CCc1noc(c1)CN1CCC(CC1)(C(=O)O)n1ccc(n1)C(C)(C)C
• InChI: InChI=1S/C19H28N4O3/c1-5-14-12-15(26-21-14)13-22-10-7-19(8-11-22,17(24)25)23-9-6-16(20-23)18(2,3)4/h6,9,12H,5,7-8,10-11,13H2,1-4H3,(H,24,25)
• InChIKey: QAGILQVNMUBYHN-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 3.597335
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): 0.18075812
• LogD (pH = 7.4): 0.11573803
• Log P: 0.18173413
• 摩尔折射率: 109.9813 cm^3
• 极化性: 37.827625 Å^3
• 极化表面积: 84.39 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: 6
• 质子供体: 1
• Log P: 2.44
• LOG S: -5.98
• 极化表面积: 84.39 Å^2
• 可自由旋转的化学键: 6