2-{4-[4-(1-phenylethyl)-1H-1,2,3-triazol-1-yl]piperidin-1-yl}acetic acid

• ChemBase编号: 780499
• 分子式: C17H22N4O2
• 平均质量: 314.38218
• 单一同位素质量: 314.17427596
• SMILES: n1n(cc(n1)C(c1ccccc1)C)C1CCN(CC(=O)O)CC1
• Canonical SMILES: CC(c1nnn(c1)C1CCN(CC1)CC(=O)O)c1ccccc1
• InChI: InChI=1S/C17H22N4O2/c1-13(14-5-3-2-4-6-14)16-11-21(19-18-16)15-7-9-20(10-8-15)12-17(22)23/h2-6,11,13,15H,7-10,12H2,1H3,(H,22,23)
• InChIKey: UICDRDKFRYUROG-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 1.147832
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): -0.696568
• LogD (pH = 7.4): -0.7013867
• Log P: -0.6965613
• 摩尔折射率: 98.742 cm^3
• 极化性: 33.583355 Å^3
• 极化表面积: 71.25 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: 1
• Log P: 2.18
• LOG S: -5.42
• 极化表面积: 71.25 Å^2
• 可自由旋转的化学键: 5