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

• ChemBase编号: 475611
• 分子式: C17H21N3O2
• 平均质量: 299.36754
• 单一同位素质量: 299.16337693
• SMILES: c1(c(c2ccc(cc2)C)cn[nH]1)C1CN(CC(=O)O)CCC1
• Canonical SMILES: OC(=O)CN1CCCC(C1)c1[nH]ncc1c1ccc(cc1)C
• InChI: InChI=1S/C17H21N3O2/c1-12-4-6-13(7-5-12)15-9-18-19-17(15)14-3-2-8-20(10-14)11-16(21)22/h4-7,9,14H,2-3,8,10-11H2,1H3,(H,18,19)(H,21,22)
• InChIKey: DJONZOIRDXWGGJ-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 1.2505306
• 质子受体: 4
• 质子供体: 2
• LogD (pH = 5.5): -0.442936
• LogD (pH = 7.4): -0.44344917
• Log P: -0.4428401
• 摩尔折射率: 86.5788 cm^3
• 极化性: 33.969116 Å^3
• 极化表面积: 69.22 Å^2
• 可自由旋转的化学键: 4
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 2
• Log P: 3.01
• LOG S: -6.02
• 极化表面积: 69.22 Å^2
• 可自由旋转的化学键: 4