2-[4-(2-methoxyethoxy)phenyl]-2-[4-(4-methylphenyl)piperazin-1-yl]acetic acid

• ChemBase编号: 791370
• 分子式: C22H28N2O4
• 平均质量: 384.46872
• 单一同位素质量: 384.20490739
• SMILES: N1(C(C(=O)O)c2ccc(cc2)OCCOC)CCN(c2ccc(cc2)C)CC1
• Canonical SMILES: COCCOc1ccc(cc1)C(N1CCN(CC1)c1ccc(cc1)C)C(=O)O
• InChI: InChI=1S/C22H28N2O4/c1-17-3-7-19(8-4-17)23-11-13-24(14-12-23)21(22(25)26)18-5-9-20(10-6-18)28-16-15-27-2/h3-10,21H,11-16H2,1-2H3,(H,25,26)
• InChIKey: GWFMCGWLBZWMOT-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-[4-(2-methoxyethoxy)phenyl]-2-[4-(4-methylphenyl)piperazin-1-yl]acetic acid
• IUPAC传统名: [4-(2-methoxyethoxy)phenyl][4-(4-methylphenyl)piperazin-1-yl]acetic acid
• 别名: [4-(2-methoxyethoxy)phenyl][4-(4-methylphenyl)piperazin-1-yl]acetic acid

理论计算性质

JChem

• Acid pKa: 1.4282941
• 质子受体: 6
• 质子供体: 1
• LogD (pH = 5.5): 0.9302748
• LogD (pH = 7.4): 0.8961299
• Log P: 0.9305229
• 摩尔折射率: 109.5271 cm^3
• 极化性: 42.0723 Å^3
• 极化表面积: 62.24 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: 5
• 质子供体: 1
• Log P: 3.41
• LOG S: -6.99
• 极化表面积: 62.24 Å^2
• 可自由旋转的化学键: 8