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

• ChemBase编号: 744689
• 分子式: C19H24N4O3
• 平均质量: 356.41886
• 单一同位素质量: 356.18484065
• SMILES: N1(c2nccnc2)CCN(C(C(=O)O)c2ccc(cc2)CCCO)CC1
• Canonical SMILES: OCCCc1ccc(cc1)C(C(=O)O)N1CCN(CC1)c1nccnc1
• InChI: InChI=1S/C19H24N4O3/c24-13-1-2-15-3-5-16(6-4-15)18(19(25)26)23-11-9-22(10-12-23)17-14-20-7-8-21-17/h3-8,14,18,24H,1-2,9-13H2,(H,25,26)
• InChIKey: OCOWEWACGLHTPU-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 1.55125
• 质子受体: 7
• 质子供体: 2
• LogD (pH = 5.5): -1.254542
• LogD (pH = 7.4): -1.3148252
• Log P: -1.2540556
• 摩尔折射率: 99.1508 cm^3
• 极化性: 37.703228 Å^3
• 极化表面积: 89.79 Å^2
• 可自由旋转的化学键: 7
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 6
• 质子供体: 2
• Log P: 1.54
• LOG S: -5.18
• 极化表面积: 89.79 Å^2
• 可自由旋转的化学键: 7