2-[4-(3-cyanopyrazin-2-yl)piperazin-1-yl]-2-(5-fluoro-2-methoxyphenyl)acetic acid

• ChemBase编号: 538199
• 分子式: C18H18FN5O3
• 平均质量: 371.3656232
• 单一同位素质量: 371.13936768
• SMILES: c1(C(N2CCN(c3c(C#N)nccn3)CC2)C(=O)O)c(ccc(c1)F)OC
• Canonical SMILES: COc1ccc(cc1C(N1CCN(CC1)c1nccnc1C#N)C(=O)O)F
• InChI: InChI=1S/C18H18FN5O3/c1-27-15-3-2-12(19)10-13(15)16(18(25)26)23-6-8-24(9-7-23)17-14(11-20)21-4-5-22-17/h2-5,10,16H,6-9H2,1H3,(H,25,26)
• InChIKey: AHPDDPGFWXOUSP-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-[4-(3-cyanopyrazin-2-yl)piperazin-1-yl]-2-(5-fluoro-2-methoxyphenyl)acetic acid
• IUPAC传统名: [4-(3-cyanopyrazin-2-yl)piperazin-1-yl](5-fluoro-2-methoxyphenyl)acetic acid
• 别名: [4-(3-cyanopyrazin-2-yl)piperazin-1-yl](5-fluoro-2-methoxyphenyl)acetic acid

理论计算性质

JChem

• Acid pKa: 2.1667752
• 质子受体: 8
• 质子供体: 1
• LogD (pH = 5.5): -0.7165664
• LogD (pH = 7.4): -1.7267655
• Log P: -0.18047862
• 摩尔折射率: 95.0081 cm^3
• 极化性: 35.75294 Å^3
• 极化表面积: 102.58 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: 7
• 质子供体: 1
• Log P: -1.04
• LOG S: -3.36
• 极化表面积: 102.58 Å^2
• 可自由旋转的化学键: 5