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

• ChemBase编号: 718675
• 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)CN1CC(OC)CCC1
• Canonical SMILES: COC1CCCN(C1)Cc1cc(ccc1OCC(=O)O)c1cccnc1
• InChI: InChI=1S/C20H24N2O4/c1-25-18-5-3-9-22(13-18)12-17-10-15(16-4-2-8-21-11-16)6-7-19(17)26-14-20(23)24/h2,4,6-8,10-11,18H,3,5,9,12-14H2,1H3,(H,23,24)
• InChIKey: VFZKMXTXIWCCAG-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 3.329852
• 质子受体: 6
• 质子供体: 1
• LogD (pH = 5.5): -0.68633604
• LogD (pH = 7.4): -0.6853653
• Log P: -0.6576404
• 摩尔折射率: 98.3825 cm^3
• 极化性: 39.617928 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: 1.36
• LOG S: -5.03
• 极化表面积: 71.89 Å^2
• 可自由旋转的化学键: 7