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

• ChemBase编号: 332293
• 分子式: C18H26ClN3O4
• 平均质量: 383.86974
• 单一同位素质量: 383.16118401
• SMILES: O(c1c(cc(CN2CCN(CC(=O)NCC)CC2)cc1)Cl)C(C(=O)O)C
• Canonical SMILES: CCNC(=O)CN1CCN(CC1)Cc1ccc(c(c1)Cl)OC(C(=O)O)C
• InChI: InChI=1S/C18H26ClN3O4/c1-3-20-17(23)12-22-8-6-21(7-9-22)11-14-4-5-16(15(19)10-14)26-13(2)18(24)25/h4-5,10,13H,3,6-9,11-12H2,1-2H3,(H,20,23)(H,24,25)
• InChIKey: WSDYSZQWBDJPCE-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-[2-chloro-4-({4-[(ethylcarbamoyl)methyl]piperazin-1-yl}methyl)phenoxy]propanoic acid
• IUPAC传统名: 2-[2-chloro-4-({4-[(ethylcarbamoyl)methyl]piperazin-1-yl}methyl)phenoxy]propanoic acid
• 别名: 2-[2-chloro-4-({4-[2-(ethylamino)-2-oxoethyl]-1-piperazinyl}methyl)phenoxy]propanoic acid

理论计算性质

JChem

• Acid pKa: 2.9071817
• 质子受体: 6
• 质子供体: 2
• LogD (pH = 5.5): -1.2162776
• LogD (pH = 7.4): -1.6682655
• Log P: -1.2075921
• 摩尔折射率: 100.0494 cm^3
• 极化性: 39.083 Å^3
• 极化表面积: 82.11 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: 6
• 质子供体: 2
• Log P: 1.19
• LOG S: -3.02
• 极化表面积: 82.11 Å^2
• 可自由旋转的化学键: 8