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

• ChemBase编号: 830112
• 分子式: C18H26N2O3
• 平均质量: 318.41064
• 单一同位素质量: 318.1943427
• SMILES: C1(=O)N(CCN(C1C)Cc1ccc(CC(=O)O)cc1)CC(C)C
• Canonical SMILES: CC(CN1CCN(C(C1=O)C)Cc1ccc(cc1)CC(=O)O)C
• InChI: InChI=1S/C18H26N2O3/c1-13(2)11-20-9-8-19(14(3)18(20)23)12-16-6-4-15(5-7-16)10-17(21)22/h4-7,13-14H,8-12H2,1-3H3,(H,21,22)
• InChIKey: OXPGXWROIWFORQ-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 3.9329941
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): -0.08574512
• LogD (pH = 7.4): -0.78393745
• Log P: -0.084470294
• 摩尔折射率: 89.8776 cm^3
• 极化性: 34.938057 Å^3
• 极化表面积: 60.85 Å^2
• 可自由旋转的化学键: 6
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 1
• Log P: 2.02
• LOG S: -3.25
• 极化表面积: 60.85 Å^2
• 可自由旋转的化学键: 6