4-(4-methylphenoxy)-1-[2-(1H-1,2,4-triazol-1-yl)acetyl]piperidine-4-carboxylic acid

• ChemBase编号: 836489
• 分子式: C17H20N4O4
• 平均质量: 344.3651
• 单一同位素质量: 344.14845514
• SMILES: C1(C(=O)O)(CCN(C(=O)Cn2ncnc2)CC1)Oc1ccc(cc1)C
• Canonical SMILES: OC(=O)C1(CCN(CC1)C(=O)Cn1ncnc1)Oc1ccc(cc1)C
• InChI: InChI=1S/C17H20N4O4/c1-13-2-4-14(5-3-13)25-17(16(23)24)6-8-20(9-7-17)15(22)10-21-12-18-11-19-21/h2-5,11-12H,6-10H2,1H3,(H,23,24)
• InChIKey: XRXDUYFKXAINFW-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 4-(4-methylphenoxy)-1-[2-(1H-1,2,4-triazol-1-yl)acetyl]piperidine-4-carboxylic acid
• IUPAC传统名: 4-(4-methylphenoxy)-1-[2-(1,2,4-triazol-1-yl)acetyl]piperidine-4-carboxylic acid
• 别名: 4-(4-methylphenoxy)-1-(1H-1,2,4-triazol-1-ylacetyl)piperidine-4-carboxylic acid

理论计算性质

JChem

• Acid pKa: 3.4471965
• 质子受体: 6
• 质子供体: 1
• LogD (pH = 5.5): -1.384314
• LogD (pH = 7.4): -2.698468
• Log P: 0.48565575
• 摩尔折射率: 100.9855 cm^3
• 极化性: 34.095913 Å^3
• 极化表面积: 97.55 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: 6
• 质子供体: 1
• Log P: 0.9
• LOG S: -2.48
• 极化表面积: 97.55 Å^2
• 可自由旋转的化学键: 5