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

• ChemBase编号: 678184
• 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)CCn2ncnc2)CC1)Oc1ccc(cc1)C
• Canonical SMILES: Cc1ccc(cc1)OC1(CCN(CC1)C(=O)CCn1ncnc1)C(=O)O
• InChI: InChI=1S/C18H22N4O4/c1-14-2-4-15(5-3-14)26-18(17(24)25)7-10-21(11-8-18)16(23)6-9-22-13-19-12-20-22/h2-5,12-13H,6-11H2,1H3,(H,24,25)
• InChIKey: PTZFTJAPVFGIAB-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 3.6368952
• 质子受体: 6
• 质子供体: 1
• LogD (pH = 5.5): -0.944241
• LogD (pH = 7.4): -2.3977554
• Log P: 0.7720954
• 摩尔折射率: 105.6849 cm^3
• 极化性: 35.925877 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: 1.07
• LOG S: -2.73
• 极化表面积: 97.55 Å^2
• 可自由旋转的化学键: 6