2-{4-[(4,8-dimethoxynaphthalen-1-yl)methyl]piperazin-1-yl}acetic acid

• ChemBase编号: 442841
• 分子式: C19H24N2O4
• 平均质量: 344.40486
• 单一同位素质量: 344.17360726
• SMILES: c1(c2c(c(cc1)OC)cccc2OC)CN1CCN(CC(=O)O)CC1
• Canonical SMILES: COc1cccc2c1c(ccc2OC)CN1CCN(CC1)CC(=O)O
• InChI: InChI=1S/C19H24N2O4/c1-24-16-7-6-14(19-15(16)4-3-5-17(19)25-2)12-20-8-10-21(11-9-20)13-18(22)23/h3-7H,8-13H2,1-2H3,(H,22,23)
• InChIKey: YPZGGFPYSXHCJA-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-{4-[(4,8-dimethoxynaphthalen-1-yl)methyl]piperazin-1-yl}acetic acid
• IUPAC传统名: {4-[(4,8-dimethoxynaphthalen-1-yl)methyl]piperazin-1-yl}acetic acid
• 别名: {4-[(4,8-dimethoxy-1-naphthyl)methyl]piperazin-1-yl}acetic acid

理论计算性质

JChem

• Acid pKa: 1.0551059
• 质子受体: 6
• 质子供体: 1
• LogD (pH = 5.5): -0.81322396
• LogD (pH = 7.4): -0.8236256
• Log P: -0.81125665
• 摩尔折射率: 96.112 cm^3
• 极化性: 38.592033 Å^3
• 极化表面积: 62.24 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: 6
• 质子供体: 1
• Log P: 1.96
• LOG S: -5.46
• 极化表面积: 62.24 Å^2
• 可自由旋转的化学键: 6