methyl 2-{5-[1-(3,3,3-trifluoro-2-hydroxypropanoyl)piperidin-4-yl]-1H-pyrazol-3-yl}acetate

• ChemBase编号: 432798
• 分子式: C14H18F3N3O4
• 平均质量: 349.3056296
• 单一同位素质量: 349.12494073
• SMILES: C(=O)(C(C(F)(F)F)O)N1CCC(c2[nH]nc(c2)CC(=O)OC)CC1
• Canonical SMILES: COC(=O)Cc1cc([nH]n1)C1CCN(CC1)C(=O)C(C(F)(F)F)O
• InChI: InChI=1S/C14H18F3N3O4/c1-24-11(21)7-9-6-10(19-18-9)8-2-4-20(5-3-8)13(23)12(22)14(15,16)17/h6,8,12,22H,2-5,7H2,1H3,(H,18,19)
• InChIKey: RXEZPABJWRWBGZ-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: methyl 2-{5-[1-(3,3,3-trifluoro-2-hydroxypropanoyl)piperidin-4-yl]-1H-pyrazol-3-yl}acetate
• IUPAC传统名: methyl 2-{5-[1-(3,3,3-trifluoro-2-hydroxypropanoyl)piperidin-4-yl]-1H-pyrazol-3-yl}acetate
• 别名: methyl {5-[1-(3,3,3-trifluoro-2-hydroxypropanoyl)piperidin-4-yl]-1H-pyrazol-3-yl}acetate

理论计算性质

Provided by Chembridge

• 极化表面积: 95.52 Å^2
• 可自由旋转的化学键: 5
• 质子受体: 5
• 质子供体: 2
• Log P: 1.92
• LOG S: -3.39

JChem

• 可自由旋转的化学键: 6
• 里宾斯基五规则: true
• Acid pKa: 7.40599
• 质子受体: 4
• 质子供体: 2
• LogD (pH = 5.5): 0.34836918
• LogD (pH = 7.4): 0.055718407
• Log P: 0.35378155
• 摩尔折射率: 77.2891 cm^3
• 极化性: 28.885138 Å^3
• 极化表面积: 95.52 Å^2