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

• ChemBase编号: 638571
• 分子式: C18H22N4O4
• 平均质量: 358.39168
• 单一同位素质量: 358.1641052
• SMILES: C(=O)(C(n1ncnc1)C)N1CCC(C(=O)O)(Oc2c(C)cccc2)CC1
• Canonical SMILES: CC(C(=O)N1CCC(CC1)(Oc1ccccc1C)C(=O)O)n1ncnc1
• InChI: InChI=1S/C18H22N4O4/c1-13-5-3-4-6-15(13)26-18(17(24)25)7-9-21(10-8-18)16(23)14(2)22-12-19-11-20-22/h3-6,11-12,14H,7-10H2,1-2H3,(H,24,25)
• InChIKey: ZIQVNGZWJPPRLP-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 3.508985
• 质子受体: 6
• 质子供体: 1
• LogD (pH = 5.5): -0.7463781
• LogD (pH = 7.4): -2.1103418
• Log P: 1.0800714
• 摩尔折射率: 105.4794 cm^3
• 极化性: 35.926857 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: 1.25
• LOG S: -2.88
• 极化表面积: 97.55 Å^2
• 可自由旋转的化学键: 5