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

• ChemBase编号: 846834
• 分子式: C18H27N3O5
• 平均质量: 365.42408
• 单一同位素质量: 365.19507098
• SMILES: C(=O)(N1CCN(Cc2cc(c(OC(C(=O)O)C)cc2)OC)CC1)N(C)C
• Canonical SMILES: COc1cc(ccc1OC(C(=O)O)C)CN1CCN(CC1)C(=O)N(C)C
• InChI: InChI=1S/C18H27N3O5/c1-13(17(22)23)26-15-6-5-14(11-16(15)25-4)12-20-7-9-21(10-8-20)18(24)19(2)3/h5-6,11,13H,7-10,12H2,1-4H3,(H,22,23)
• InChIKey: OZXYMUBQUQIFMF-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• 极化性: 37.486206 Å^3
• 极化表面积: 82.55 Å^2
• 可自由旋转的化学键: 6
• 里宾斯基五规则: true
• Acid pKa: 3.0761917
• 质子受体: 6
• 质子供体: 1
• LogD (pH = 5.5): -1.8235232
• LogD (pH = 7.4): -2.5206003
• Log P: -1.7845726
• 摩尔折射率: 96.897 cm^3

Provided by Chembridge

• 极化表面积: 82.55 Å^2
• 可自由旋转的化学键: 6
• 质子受体: 6
• 质子供体: 1
• Log P: 0.91
• LOG S: -2.64