2-(2-{[2-methyl-4-(2-methylpropyl)-3-oxopiperazin-1-yl]methyl}phenoxy)acetic acid

• ChemBase编号: 578118
• 分子式: C18H26N2O4
• 平均质量: 334.41004
• 单一同位素质量: 334.18925732
• SMILES: C1(=O)N(CCN(C1C)Cc1c(OCC(=O)O)cccc1)CC(C)C
• Canonical SMILES: CC(CN1CCN(C(C1=O)C)Cc1ccccc1OCC(=O)O)C
• InChI: InChI=1S/C18H26N2O4/c1-13(2)10-20-9-8-19(14(3)18(20)23)11-15-6-4-5-7-16(15)24-12-17(21)22/h4-7,13-14H,8-12H2,1-3H3,(H,21,22)
• InChIKey: GIBZYVBUKVOTBT-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-(2-{[2-methyl-4-(2-methylpropyl)-3-oxopiperazin-1-yl]methyl}phenoxy)acetic acid
• IUPAC传统名: 2-{[2-methyl-4-(2-methylpropyl)-3-oxopiperazin-1-yl]methyl}phenoxyacetic acid
• 别名: {2-[(4-isobutyl-2-methyl-3-oxo-1-piperazinyl)methyl]phenoxy}acetic acid

理论计算性质

JChem

• Acid pKa: 3.4606752
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): -0.45328626
• LogD (pH = 7.4): -1.3291247
• Log P: -0.3949455
• 摩尔折射率: 91.1178 cm^3
• 极化性: 35.63147 Å^3
• 极化表面积: 70.08 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: 5
• 质子供体: 1
• Log P: 1.86
• LOG S: -3.23
• 极化表面积: 70.08 Å^2
• 可自由旋转的化学键: 7