2-{2-[(4-methoxypiperidin-1-yl)methyl]-4-(pyridin-3-yl)phenoxy}acetic acid

• ChemBase编号: 591697
• 分子式: C20H24N2O4
• 平均质量: 356.41556
• 单一同位素质量: 356.17360726
• SMILES: c1(cc(ccc1OCC(=O)O)c1cnccc1)CN1CCC(CC1)OC
• Canonical SMILES: COC1CCN(CC1)Cc1cc(ccc1OCC(=O)O)c1cccnc1
• InChI: InChI=1S/C20H24N2O4/c1-25-18-6-9-22(10-7-18)13-17-11-15(16-3-2-8-21-12-16)4-5-19(17)26-14-20(23)24/h2-5,8,11-12,18H,6-7,9-10,13-14H2,1H3,(H,23,24)
• InChIKey: VWSMHWDBVVHQTN-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-{2-[(4-methoxypiperidin-1-yl)methyl]-4-(pyridin-3-yl)phenoxy}acetic acid
• IUPAC传统名: 2-[(4-methoxypiperidin-1-yl)methyl]-4-(pyridin-3-yl)phenoxyacetic acid
• 别名: {2-[(4-methoxypiperidin-1-yl)methyl]-4-pyridin-3-ylphenoxy}acetic acid

理论计算性质

JChem

• Acid pKa: 3.4604714
• 质子受体: 6
• 质子供体: 1
• LogD (pH = 5.5): -1.1462283
• LogD (pH = 7.4): -1.1310616
• Log P: -1.1139464
• 摩尔折射率: 98.6033 cm^3
• 极化性: 39.61793 Å^3
• 极化表面积: 71.89 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: 1
• Log P: 1.43
• LOG S: -5.09
• 极化表面积: 71.89 Å^2
• 可自由旋转的化学键: 7