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

• ChemBase编号: 711103
• 分子式: C20H23N3O3
• 平均质量: 353.41492
• 单一同位素质量: 353.17394161
• SMILES: C1(C(=O)N2CCC(c3[nH]nc(c3)CC(=O)O)CC2)(CC1)c1ccccc1
• Canonical SMILES: OC(=O)Cc1n[nH]c(c1)C1CCN(CC1)C(=O)C1(CC1)c1ccccc1
• InChI: InChI=1S/C20H23N3O3/c24-18(25)13-16-12-17(22-21-16)14-6-10-23(11-7-14)19(26)20(8-9-20)15-4-2-1-3-5-15/h1-5,12,14H,6-11,13H2,(H,21,22)(H,24,25)
• InChIKey: HOZWFXRYSZACPQ-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• 可自由旋转的化学键: 5
• 里宾斯基五规则: true
• Acid pKa: 4.059622
• 质子受体: 4
• 质子供体: 2
• LogD (pH = 5.5): 0.87154275
• LogD (pH = 7.4): -0.7985191
• Log P: 2.3276975
• 摩尔折射率: 97.6176 cm^3
• 极化性: 37.258133 Å^3
• 极化表面积: 86.29 Å^2

Provided by Chembridge

• 可自由旋转的化学键: 5
• 质子受体: 4
• 质子供体: 2
• Log P: 1.64
• LOG S: -3.18
• 极化表面积: 86.29 Å^2