4-phenoxy-1-[3-(1H-1,2,4-triazol-1-yl)propanoyl]piperidine-4-carboxylic acid

• ChemBase编号: 704382
• 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)CCn2ncnc2)CC1)Oc1ccccc1
• Canonical SMILES: O=C(N1CCC(CC1)(Oc1ccccc1)C(=O)O)CCn1cncn1
• InChI: InChI=1S/C17H20N4O4/c22-15(6-9-21-13-18-12-19-21)20-10-7-17(8-11-20,16(23)24)25-14-4-2-1-3-5-14/h1-5,12-13H,6-11H2,(H,23,24)
• InChIKey: XMMCEKBXYPCYSJ-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 4-phenoxy-1-[3-(1H-1,2,4-triazol-1-yl)propanoyl]piperidine-4-carboxylic acid
• IUPAC传统名: 4-phenoxy-1-[3-(1,2,4-triazol-1-yl)propanoyl]piperidine-4-carboxylic acid
• 别名: 4-phenoxy-1-[3-(1H-1,2,4-triazol-1-yl)propanoyl]piperidine-4-carboxylic acid

理论计算性质

JChem

• Acid pKa: 3.5626235
• 质子受体: 6
• 质子供体: 1
• LogD (pH = 5.5): -1.5346771
• LogD (pH = 7.4): -2.9378316
• Log P: 0.24073663
• 摩尔折射率: 100.6437 cm^3
• 极化性: 34.170403 Å^3
• 极化表面积: 97.55 Å^2
• 可自由旋转的化学键: 6
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 6
• 质子供体: 1
• Log P: 0.61
• LOG S: -2.23
• 极化表面积: 97.55 Å^2
• 可自由旋转的化学键: 6