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

• ChemBase编号: 614982
• 分子式: C18H26N4O3
• 平均质量: 346.42404
• 单一同位素质量: 346.20049071
• SMILES: C1(n2nc(cc2)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
• InChI: InChI=1S/C18H26N4O3/c1-4-14-11-15(25-20-14)12-21-9-6-18(7-10-21,17(23)24)22-8-5-16(19-22)13(2)3/h5,8,11,13H,4,6-7,9-10,12H2,1-3H3,(H,23,24)
• InChIKey: PFBBXVFGGCDEHU-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 3.543155
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): -0.37643987
• LogD (pH = 7.4): -0.44157684
• Log P: -0.37579766
• 摩尔折射率: 105.4803 cm^3
• 极化性: 35.993565 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: 2.1
• LOG S: -5.59
• 极化表面积: 84.39 Å^2
• 可自由旋转的化学键: 6