2-(4-methoxy-2,6-dimethylphenyl)-2-[4-(2-methoxyethyl)piperazin-1-yl]acetic acid

• ChemBase编号: 404713
• 分子式: C18H28N2O4
• 平均质量: 336.42592
• 单一同位素质量: 336.20490739
• SMILES: c1(C(N2CCN(CC2)CCOC)C(=O)O)c(cc(cc1C)OC)C
• Canonical SMILES: COCCN1CCN(CC1)C(c1c(C)cc(cc1C)OC)C(=O)O
• InChI: InChI=1S/C18H28N2O4/c1-13-11-15(24-4)12-14(2)16(13)17(18(21)22)20-7-5-19(6-8-20)9-10-23-3/h11-12,17H,5-10H2,1-4H3,(H,21,22)
• InChIKey: UFIONOIPLHZCJV-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-(4-methoxy-2,6-dimethylphenyl)-2-[4-(2-methoxyethyl)piperazin-1-yl]acetic acid
• IUPAC传统名: (4-methoxy-2,6-dimethylphenyl)[4-(2-methoxyethyl)piperazin-1-yl]acetic acid
• 别名: (4-methoxy-2,6-dimethylphenyl)[4-(2-methoxyethyl)piperazin-1-yl]acetic acid

理论计算性质

JChem

• Acid pKa: 0.92105335
• 质子受体: 6
• 质子供体: 1
• LogD (pH = 5.5): -0.45380777
• LogD (pH = 7.4): -0.46765518
• Log P: -0.4530288
• 摩尔折射率: 94.0698 cm^3
• 极化性: 36.4786 Å^3
• 极化表面积: 62.24 Å^2
• 可自由旋转的化学键: 7
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 6
• 质子供体: 1
• Log P: 1.69
• LOG S: -5.17
• 极化表面积: 62.24 Å^2
• 可自由旋转的化学键: 7