2-{4-[(4-ethoxypiperidin-1-yl)methyl]phenoxy}acetic acid

• ChemBase编号: 517139
• 分子式: C16H23NO4
• 平均质量: 293.35812
• 单一同位素质量: 293.16270822
• SMILES: N1(Cc2ccc(OCC(=O)O)cc2)CCC(CC1)OCC
• Canonical SMILES: CCOC1CCN(CC1)Cc1ccc(cc1)OCC(=O)O
• InChI: InChI=1S/C16H23NO4/c1-2-20-15-7-9-17(10-8-15)11-13-3-5-14(6-4-13)21-12-16(18)19/h3-6,15H,2,7-12H2,1H3,(H,18,19)
• InChIKey: KCSMDMXNOOSJRY-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-{4-[(4-ethoxypiperidin-1-yl)methyl]phenoxy}acetic acid
• IUPAC传统名: 4-[(4-ethoxypiperidin-1-yl)methyl]phenoxyacetic acid
• 别名: {4-[(4-ethoxypiperidin-1-yl)methyl]phenoxy}acetic acid

理论计算性质

JChem

• Acid pKa: 3.191501
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): -1.1789824
• LogD (pH = 7.4): -1.2010814
• Log P: -1.1784567
• 摩尔折射率: 80.3726 cm^3
• 极化性: 31.426136 Å^3
• 极化表面积: 59.0 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: 1.6
• LOG S: -4.78
• 极化表面积: 59.0 Å^2
• 可自由旋转的化学键: 7