2-(2-ethoxyphenyl)-2-[4-hydroxy-4-(pyridin-3-yl)piperidin-1-yl]acetic acid

• ChemBase编号: 515317
• 分子式: C20H24N2O4
• 平均质量: 356.41556
• 单一同位素质量: 356.17360726
• SMILES: N1(C(c2c(OCC)cccc2)C(=O)O)CCC(CC1)(c1cnccc1)O
• Canonical SMILES: CCOc1ccccc1C(N1CCC(CC1)(O)c1cccnc1)C(=O)O
• InChI: InChI=1S/C20H24N2O4/c1-2-26-17-8-4-3-7-16(17)18(19(23)24)22-12-9-20(25,10-13-22)15-6-5-11-21-14-15/h3-8,11,14,18,25H,2,9-10,12-13H2,1H3,(H,23,24)
• InChIKey: HMBCIBVCIHZYJH-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-(2-ethoxyphenyl)-2-[4-hydroxy-4-(pyridin-3-yl)piperidin-1-yl]acetic acid
• IUPAC传统名: (2-ethoxyphenyl)[4-hydroxy-4-(pyridin-3-yl)piperidin-1-yl]acetic acid
• 别名: (2-ethoxyphenyl)(4-hydroxy-4-pyridin-3-ylpiperidin-1-yl)acetic acid

理论计算性质

JChem

• Acid pKa: 1.1369106
• 质子受体: 6
• 质子供体: 2
• LogD (pH = 5.5): -1.199773
• LogD (pH = 7.4): -1.1984155
• Log P: -1.1826106
• 摩尔折射率: 97.712 cm^3
• 极化性: 38.19686 Å^3
• 极化表面积: 82.89 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: 1.04
• LOG S: -4.76
• 极化表面积: 82.89 Å^2
• 可自由旋转的化学键: 6