2-[2-({2-[2-(4-hydroxyphenyl)ethyl]piperidin-1-yl}methyl)phenoxy]acetic acid

• ChemBase编号: 371608
• 分子式: C22H27NO4
• 平均质量: 369.45408
• 单一同位素质量: 369.19400835
• SMILES: N1(Cc2c(OCC(=O)O)cccc2)C(CCc2ccc(cc2)O)CCCC1
• Canonical SMILES: OC(=O)COc1ccccc1CN1CCCCC1CCc1ccc(cc1)O
• InChI: InChI=1S/C22H27NO4/c24-20-12-9-17(10-13-20)8-11-19-6-3-4-14-23(19)15-18-5-1-2-7-21(18)27-16-22(25)26/h1-2,5,7,9-10,12-13,19,24H,3-4,6,8,11,14-16H2,(H,25,26)
• InChIKey: WDDDVQDPXVTFFM-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 3.5577068
• 质子受体: 5
• 质子供体: 2
• LogD (pH = 5.5): 1.5646211
• LogD (pH = 7.4): 1.5638288
• Log P: 1.5672793
• 摩尔折射率: 104.9102 cm^3
• 极化性: 40.844326 Å^3
• 极化表面积: 70.0 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: 5
• 质子供体: 2
• Log P: 1.91
• LOG S: -5.01
• 极化表面积: 70.0 Å^2
• 可自由旋转的化学键: 8