2-[4-(hydroxymethyl)phenyl]-2-[4-(2-methoxyphenoxy)piperidin-1-yl]acetic acid

• ChemBase编号: 361871
• 分子式: C21H25NO5
• 平均质量: 371.4269
• 单一同位素质量: 371.17327291
• SMILES: N1(C(C(=O)O)c2ccc(cc2)CO)CCC(Oc2c(OC)cccc2)CC1
• Canonical SMILES: COc1ccccc1OC1CCN(CC1)C(c1ccc(cc1)CO)C(=O)O
• InChI: InChI=1S/C21H25NO5/c1-26-18-4-2-3-5-19(18)27-17-10-12-22(13-11-17)20(21(24)25)16-8-6-15(14-23)7-9-16/h2-9,17,20,23H,10-14H2,1H3,(H,24,25)
• InChIKey: SZBQNKNTIQPDOP-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-[4-(hydroxymethyl)phenyl]-2-[4-(2-methoxyphenoxy)piperidin-1-yl]acetic acid
• IUPAC传统名: [4-(hydroxymethyl)phenyl][4-(2-methoxyphenoxy)piperidin-1-yl]acetic acid
• 别名: [4-(hydroxymethyl)phenyl][4-(2-methoxyphenoxy)piperidin-1-yl]acetic acid

理论计算性质

JChem

• Acid pKa: 1.0204151
• 质子受体: 6
• 质子供体: 2
• LogD (pH = 5.5): -0.39805672
• LogD (pH = 7.4): -0.40785447
• Log P: -0.3979957
• 摩尔折射率: 101.6939 cm^3
• 极化性: 39.774696 Å^3
• 极化表面积: 79.23 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: 6
• 质子供体: 2
• Log P: 2.43
• LOG S: -6.05
• 极化表面积: 79.23 Å^2
• 可自由旋转的化学键: 7