2-[4-(3-cyanopyrazin-2-yl)piperazin-1-yl]-2-(4-fluoro-3-methylphenyl)acetic acid

• ChemBase编号: 387734
• 分子式: C18H18FN5O2
• 平均质量: 355.3662232
• 单一同位素质量: 355.14445306
• SMILES: c1(N2CCN(C(c3cc(c(cc3)F)C)C(=O)O)CC2)c(C#N)nccn1
• Canonical SMILES: N#Cc1nccnc1N1CCN(CC1)C(c1ccc(c(c1)C)F)C(=O)O
• InChI: InChI=1S/C18H18FN5O2/c1-12-10-13(2-3-14(12)19)16(18(25)26)23-6-8-24(9-7-23)17-15(11-20)21-4-5-22-17/h2-5,10,16H,6-9H2,1H3,(H,25,26)
• InChIKey: FTVTYXKTCMOTTI-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-[4-(3-cyanopyrazin-2-yl)piperazin-1-yl]-2-(4-fluoro-3-methylphenyl)acetic acid
• IUPAC传统名: [4-(3-cyanopyrazin-2-yl)piperazin-1-yl](4-fluoro-3-methylphenyl)acetic acid
• 别名: [4-(3-cyanopyrazin-2-yl)piperazin-1-yl](4-fluoro-3-methylphenyl)acetic acid

理论计算性质

JChem

• Acid pKa: 0.6506355
• 质子受体: 7
• 质子供体: 1
• LogD (pH = 5.5): -0.3150628
• LogD (pH = 7.4): -0.6004611
• Log P: -0.3091724
• 摩尔折射率: 93.5861 cm^3
• 极化性: 34.959854 Å^3
• 极化表面积: 93.35 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: 1
• Log P: -0.6
• LOG S: -3.62
• 极化表面积: 93.35 Å^2
• 可自由旋转的化学键: 4