2-(3-hydroxyphenyl)-2-[4-(4-methoxyphenoxy)piperidin-1-yl]acetic acid

• ChemBase编号: 689411
• 分子式: C20H23NO5
• 平均质量: 357.40032
• 单一同位素质量: 357.15762284
• SMILES: N1(C(c2cc(O)ccc2)C(=O)O)CCC(CC1)Oc1ccc(cc1)OC
• Canonical SMILES: COc1ccc(cc1)OC1CCN(CC1)C(c1cccc(c1)O)C(=O)O
• InChI: InChI=1S/C20H23NO5/c1-25-16-5-7-17(8-6-16)26-18-9-11-21(12-10-18)19(20(23)24)14-3-2-4-15(22)13-14/h2-8,13,18-19,22H,9-12H2,1H3,(H,23,24)
• InChIKey: LGGPLNRHOFAJMZ-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-(3-hydroxyphenyl)-2-[4-(4-methoxyphenoxy)piperidin-1-yl]acetic acid
• IUPAC传统名: (3-hydroxyphenyl)[4-(4-methoxyphenoxy)piperidin-1-yl]acetic acid
• 别名: (3-hydroxyphenyl)[4-(4-methoxyphenoxy)piperidin-1-yl]acetic acid

理论计算性质

JChem

• Acid pKa: 1.049354
• 质子受体: 6
• 质子供体: 2
• LogD (pH = 5.5): 0.06731948
• LogD (pH = 7.4): 0.038029503
• Log P: 0.06755655
• 摩尔折射率: 96.8589 cm^3
• 极化性: 37.924652 Å^3
• 极化表面积: 79.23 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: 2
• Log P: 3.02
• LOG S: -5.88
• 极化表面积: 79.23 Å^2
• 可自由旋转的化学键: 6