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

• ChemBase编号: 658343
• 分子式: C18H22N4O4
• 平均质量: 358.39168
• 单一同位素质量: 358.1641052
• SMILES: C1(C(=O)O)(CCN(C(=O)CCCn2ncnc2)CC1)Oc1ccccc1
• Canonical SMILES: O=C(N1CCC(CC1)(Oc1ccccc1)C(=O)O)CCCn1cncn1
• InChI: InChI=1S/C18H22N4O4/c23-16(7-4-10-22-14-19-13-20-22)21-11-8-18(9-12-21,17(24)25)26-15-5-2-1-3-6-15/h1-3,5-6,13-14H,4,7-12H2,(H,24,25)
• InChIKey: KWFCMPAEBAOCOA-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 3.7426982
• 质子受体: 6
• 质子供体: 1
• LogD (pH = 5.5): -1.0550884
• LogD (pH = 7.4): -2.577025
• Log P: 0.5728128
• 摩尔折射率: 105.3987 cm^3
• 极化性: 36.00039 Å^3
• 极化表面积: 97.55 Å^2
• 可自由旋转的化学键: 7
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 6
• 质子供体: 1
• Log P: 0.83
• LOG S: -2.52
• 极化表面积: 97.55 Å^2
• 可自由旋转的化学键: 7