2-[3-(methoxymethyl)phenyl]-2-[4-(4-methoxyphenyl)piperazin-1-yl]acetic acid

• ChemBase编号: 590863
• 分子式: C21H26N2O4
• 平均质量: 370.44214
• 单一同位素质量: 370.18925732
• SMILES: N1(C(c2cc(COC)ccc2)C(=O)O)CCN(c2ccc(cc2)OC)CC1
• Canonical SMILES: COCc1cccc(c1)C(N1CCN(CC1)c1ccc(cc1)OC)C(=O)O
• InChI: InChI=1S/C21H26N2O4/c1-26-15-16-4-3-5-17(14-16)20(21(24)25)23-12-10-22(11-13-23)18-6-8-19(27-2)9-7-18/h3-9,14,20H,10-13,15H2,1-2H3,(H,24,25)
• InChIKey: AQVUBNMRDPCDED-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-[3-(methoxymethyl)phenyl]-2-[4-(4-methoxyphenyl)piperazin-1-yl]acetic acid
• IUPAC传统名: [3-(methoxymethyl)phenyl][4-(4-methoxyphenyl)piperazin-1-yl]acetic acid
• 别名: [3-(methoxymethyl)phenyl][4-(4-methoxyphenyl)piperazin-1-yl]acetic acid

理论计算性质

JChem

• Acid pKa: 1.5161214
• 质子受体: 6
• 质子供体: 1
• LogD (pH = 5.5): 0.34038016
• LogD (pH = 7.4): 0.3093567
• Log P: 0.340583
• 摩尔折射率: 105.0095 cm^3
• 极化性: 40.30241 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: 5
• 质子供体: 1
• Log P: 2.91
• LOG S: -6.46
• 极化表面积: 62.24 Å^2
• 可自由旋转的化学键: 7