2-(4-fluoro-3-methylphenyl)-2-[4-(1H-1,2,4-triazole-3-carbonyl)piperazin-1-yl]acetic acid

• ChemBase编号: 491287
• 分子式: C16H18FN5O3
• 平均质量: 347.3442232
• 单一同位素质量: 347.13936768
• SMILES: c1(C(=O)N2CCN(C(c3cc(c(cc3)F)C)C(=O)O)CC2)nc[nH]n1
• Canonical SMILES: OC(=O)C(c1ccc(c(c1)C)F)N1CCN(CC1)C(=O)c1n[nH]cn1
• InChI: InChI=1S/C16H18FN5O3/c1-10-8-11(2-3-12(10)17)13(16(24)25)21-4-6-22(7-5-21)15(23)14-18-9-19-20-14/h2-3,8-9,13H,4-7H2,1H3,(H,24,25)(H,18,19,20)
• InChIKey: XGYAFMRSXIKMCK-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-(4-fluoro-3-methylphenyl)-2-[4-(1H-1,2,4-triazole-3-carbonyl)piperazin-1-yl]acetic acid
• IUPAC传统名: (4-fluoro-3-methylphenyl)[4-(1H-1,2,4-triazole-3-carbonyl)piperazin-1-yl]acetic acid
• 别名: (4-fluoro-3-methylphenyl)[4-(1H-1,2,4-triazol-3-ylcarbonyl)piperazin-1-yl]acetic acid

理论计算性质

JChem

• Acid pKa: 0.9598561
• 质子受体: 6
• 质子供体: 2
• LogD (pH = 5.5): -1.2852231
• LogD (pH = 7.4): -1.8825884
• Log P: -1.2618713
• 摩尔折射率: 89.2024 cm^3
• 极化性: 32.638958 Å^3
• 极化表面积: 102.42 Å^2
• 可自由旋转的化学键: 4
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 6
• 质子供体: 2
• Log P: -0.24
• LOG S: -4.91
• 极化表面积: 102.42 Å^2
• 可自由旋转的化学键: 4