2-(2-{[4-(dimethylcarbamoyl)piperazin-1-yl]methyl}phenoxy)propanoic acid

• ChemBase编号: 853567
• 分子式: C17H25N3O4
• 平均质量: 335.3981
• 单一同位素质量: 335.1845063
• SMILES: C(=O)(N1CCN(Cc2c(OC(C(=O)O)C)cccc2)CC1)N(C)C
• Canonical SMILES: OC(=O)C(Oc1ccccc1CN1CCN(CC1)C(=O)N(C)C)C
• InChI: InChI=1S/C17H25N3O4/c1-13(16(21)22)24-15-7-5-4-6-14(15)12-19-8-10-20(11-9-19)17(23)18(2)3/h4-7,13H,8-12H2,1-3H3,(H,21,22)
• InChIKey: MYUUQOKGYYJZJS-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-(2-{[4-(dimethylcarbamoyl)piperazin-1-yl]methyl}phenoxy)propanoic acid
• IUPAC传统名: 2-(2-{[4-(dimethylcarbamoyl)piperazin-1-yl]methyl}phenoxy)propanoic acid
• 别名: 2-[2-({4-[(dimethylamino)carbonyl]piperazin-1-yl}methyl)phenoxy]propanoic acid

理论计算性质

JChem

• Acid pKa: 3.6339276
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): -1.4810644
• LogD (pH = 7.4): -2.2430408
• Log P: -1.4567537
• 摩尔折射率: 90.4338 cm^3
• 极化性: 34.944145 Å^3
• 极化表面积: 73.32 Å^2
• 可自由旋转的化学键: 5
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 1
• Log P: 1.09
• LOG S: -2.58
• 极化表面积: 73.32 Å^2
• 可自由旋转的化学键: 5