2-(3-ethylphenyl)-2-[4-(pyrazin-2-yl)piperazin-1-yl]acetic acid

• ChemBase编号: 524172
• 分子式: C18H22N4O2
• 平均质量: 326.39288
• 单一同位素质量: 326.17427596
• SMILES: N1(c2nccnc2)CCN(C(c2cc(ccc2)CC)C(=O)O)CC1
• Canonical SMILES: CCc1cccc(c1)C(N1CCN(CC1)c1cnccn1)C(=O)O
• InChI: InChI=1S/C18H22N4O2/c1-2-14-4-3-5-15(12-14)17(18(23)24)22-10-8-21(9-11-22)16-13-19-6-7-20-16/h3-7,12-13,17H,2,8-11H2,1H3,(H,23,24)
• InChIKey: HXHLTPBWVAJAOX-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-(3-ethylphenyl)-2-[4-(pyrazin-2-yl)piperazin-1-yl]acetic acid
• IUPAC传统名: (3-ethylphenyl)[4-(pyrazin-2-yl)piperazin-1-yl]acetic acid
• 别名: (3-ethylphenyl)(4-pyrazin-2-ylpiperazin-1-yl)acetic acid

理论计算性质

JChem

• Acid pKa: 1.5949969
• 质子受体: 6
• 质子供体: 1
• LogD (pH = 5.5): -0.26167983
• LogD (pH = 7.4): -0.3168117
• Log P: -0.2612572
• 摩尔折射率: 92.6211 cm^3
• 极化性: 35.230072 Å^3
• 极化表面积: 69.56 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: 5
• 质子供体: 1
• Log P: 2.87
• LOG S: -6.1
• 极化表面积: 69.56 Å^2
• 可自由旋转的化学键: 5