2-{4-[(4-ethyl-3,3-dimethylpiperazin-1-yl)methyl]phenoxy}propanoic acid

• ChemBase编号: 752223
• 分子式: C18H28N2O3
• 平均质量: 320.42652
• 单一同位素质量: 320.20999277
• SMILES: N1(C(CN(Cc2ccc(OC(C(=O)O)C)cc2)CC1)(C)C)CC
• Canonical SMILES: CCN1CCN(CC1(C)C)Cc1ccc(cc1)OC(C(=O)O)C
• InChI: InChI=1S/C18H28N2O3/c1-5-20-11-10-19(13-18(20,3)4)12-15-6-8-16(9-7-15)23-14(2)17(21)22/h6-9,14H,5,10-13H2,1-4H3,(H,21,22)
• InChIKey: GAMPFQZIDIZMFI-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-{4-[(4-ethyl-3,3-dimethylpiperazin-1-yl)methyl]phenoxy}propanoic acid
• IUPAC传统名: 2-{4-[(4-ethyl-3,3-dimethylpiperazin-1-yl)methyl]phenoxy}propanoic acid
• 别名: 2-{4-[(4-ethyl-3,3-dimethylpiperazin-1-yl)methyl]phenoxy}propanoic acid

理论计算性质

JChem

• Acid pKa: 2.9090393
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): -0.030140886
• LogD (pH = 7.4): -0.032904584
• Log P: -0.02742677
• 摩尔折射率: 91.4981 cm^3
• 极化性: 35.93224 Å^3
• 极化表面积: 53.01 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: 5
• 质子供体: 1
• Log P: 1.96
• LOG S: -5.28
• 极化表面积: 53.01 Å^2
• 可自由旋转的化学键: 6