1-{[3-(2-hydroxyethoxy)phenyl]methyl}-4-(pyrimidin-2-yl)piperazine-2-carboxylic acid

• ChemBase编号: 424545
• 分子式: C18H22N4O4
• 平均质量: 358.39168
• 单一同位素质量: 358.1641052
• SMILES: C1(N(Cc2cc(OCCO)ccc2)CCN(c2ncccn2)C1)C(=O)O
• Canonical SMILES: OCCOc1cccc(c1)CN1CCN(CC1C(=O)O)c1ncccn1
• InChI: InChI=1S/C18H22N4O4/c23-9-10-26-15-4-1-3-14(11-15)12-21-7-8-22(13-16(21)17(24)25)18-19-5-2-6-20-18/h1-6,11,16,23H,7-10,12-13H2,(H,24,25)
• InChIKey: WTNVVKFUYVGJJZ-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-{[3-(2-hydroxyethoxy)phenyl]methyl}-4-(pyrimidin-2-yl)piperazine-2-carboxylic acid
• IUPAC传统名: 1-{[3-(2-hydroxyethoxy)phenyl]methyl}-4-(pyrimidin-2-yl)piperazine-2-carboxylic acid
• 别名: 1-[3-(2-hydroxyethoxy)benzyl]-4-pyrimidin-2-ylpiperazine-2-carboxylic acid

理论计算性质

JChem

• Acid pKa: 0.69752127
• 质子受体: 8
• 质子供体: 2
• LogD (pH = 5.5): -1.467161
• LogD (pH = 7.4): -1.5944916
• Log P: -1.4664506
• 摩尔折射率: 96.345 cm^3
• 极化性: 36.649715 Å^3
• 极化表面积: 99.02 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: 7
• 质子供体: 2
• Log P: 1.24
• LOG S: -4.94
• 极化表面积: 99.02 Å^2
• 可自由旋转的化学键: 7