2-{5-[1-(2-methoxy-2-methylpropanoyl)piperidin-4-yl]-1H-pyrazol-3-yl}acetic acid

• ChemBase编号: 608884
• 分子式: C15H23N3O4
• 平均质量: 309.36082
• 单一同位素质量: 309.16885623
• SMILES: [nH]1c(cc(n1)CC(=O)O)C1CCN(C(=O)C(OC)(C)C)CC1
• Canonical SMILES: COC(C(=O)N1CCC(CC1)c1[nH]nc(c1)CC(=O)O)(C)C
• InChI: InChI=1S/C15H23N3O4/c1-15(2,22-3)14(21)18-6-4-10(5-7-18)12-8-11(16-17-12)9-13(19)20/h8,10H,4-7,9H2,1-3H3,(H,16,17)(H,19,20)
• InChIKey: AGPZZLTXKUKKLO-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-{5-[1-(2-methoxy-2-methylpropanoyl)piperidin-4-yl]-1H-pyrazol-3-yl}acetic acid
• IUPAC传统名: {5-[1-(2-methoxy-2-methylpropanoyl)piperidin-4-yl]-1H-pyrazol-3-yl}acetic acid
• 别名: {5-[1-(2-methoxy-2-methylpropanoyl)piperidin-4-yl]-1H-pyrazol-3-yl}acetic acid

理论计算性质

JChem

• Acid pKa: 4.059619
• 质子受体: 5
• 质子供体: 2
• LogD (pH = 5.5): -0.770663
• LogD (pH = 7.4): -2.440725
• Log P: 0.68549156
• 摩尔折射率: 81.283 cm^3
• 极化性: 30.99561 Å^3
• 极化表面积: 95.52 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: 2
• Log P: 0.2
• LOG S: -2.94
• 极化表面积: 95.52 Å^2
• 可自由旋转的化学键: 5