2-(2-ethoxynaphthalen-1-yl)-2-[4-(2-methoxyethyl)piperazin-1-yl]acetic acid

• ChemBase编号: 853884
• 分子式: C21H28N2O4
• 平均质量: 372.45802
• 单一同位素质量: 372.20490739
• SMILES: c1(C(N2CCN(CC2)CCOC)C(=O)O)c2c(ccc1OCC)cccc2
• Canonical SMILES: COCCN1CCN(CC1)C(c1c(OCC)ccc2c1cccc2)C(=O)O
• InChI: InChI=1S/C21H28N2O4/c1-3-27-18-9-8-16-6-4-5-7-17(16)19(18)20(21(24)25)23-12-10-22(11-13-23)14-15-26-2/h4-9,20H,3,10-15H2,1-2H3,(H,24,25)
• InChIKey: IFKUVVVLIKFMOR-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-(2-ethoxynaphthalen-1-yl)-2-[4-(2-methoxyethyl)piperazin-1-yl]acetic acid
• IUPAC传统名: (2-ethoxynaphthalen-1-yl)[4-(2-methoxyethyl)piperazin-1-yl]acetic acid
• 别名: (2-ethoxy-1-naphthyl)[4-(2-methoxyethyl)piperazin-1-yl]acetic acid

理论计算性质

JChem

• Acid pKa: 0.8464218
• 质子受体: 6
• 质子供体: 1
• LogD (pH = 5.5): -0.13191646
• LogD (pH = 7.4): -0.15221888
• Log P: -0.13106878
• 摩尔折射率: 105.1862 cm^3
• 极化性: 42.287086 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: 6
• 质子供体: 1
• Log P: 2.53
• LOG S: -6.15
• 极化表面积: 62.24 Å^2
• 可自由旋转的化学键: 8