2-[4-(2-methoxyethoxy)phenyl]-2-[4-(pyrimidin-2-yl)piperazin-1-yl]acetic acid

• ChemBase编号: 755007
• 分子式: C19H24N4O4
• 平均质量: 372.41826
• 单一同位素质量: 372.17975527
• SMILES: c1(N2CCN(C(C(=O)O)c3ccc(cc3)OCCOC)CC2)ncccn1
• Canonical SMILES: COCCOc1ccc(cc1)C(C(=O)O)N1CCN(CC1)c1ncccn1
• InChI: InChI=1S/C19H24N4O4/c1-26-13-14-27-16-5-3-15(4-6-16)17(18(24)25)22-9-11-23(12-10-22)19-20-7-2-8-21-19/h2-8,17H,9-14H2,1H3,(H,24,25)
• InChIKey: KHZJMZAFJFXREZ-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 0.59580153
• 质子受体: 8
• 质子供体: 1
• LogD (pH = 5.5): -0.82717323
• LogD (pH = 7.4): -0.95138705
• Log P: -0.82647634
• 摩尔折射率: 101.0962 cm^3
• 极化性: 38.552357 Å^3
• 极化表面积: 88.02 Å^2
• 可自由旋转的化学键: 8
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 7
• 质子供体: 1
• Log P: 2.27
• LOG S: -5.92
• 极化表面积: 88.02 Å^2
• 可自由旋转的化学键: 8