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

• ChemBase编号: 388553
• 分子式: C20H24N2O4
• 平均质量: 356.41556
• 单一同位素质量: 356.17360726
• SMILES: N1(Cc2c(OCC(=O)O)cccc2)CCC(CC1)OCc1cnccc1
• Canonical SMILES: OC(=O)COc1ccccc1CN1CCC(CC1)OCc1cccnc1
• InChI: InChI=1S/C20H24N2O4/c23-20(24)15-26-19-6-2-1-5-17(19)13-22-10-7-18(8-11-22)25-14-16-4-3-9-21-12-16/h1-6,9,12,18H,7-8,10-11,13-15H2,(H,23,24)
• InChIKey: UTAXNRADCOZCKH-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 3.5705154
• 质子受体: 6
• 质子供体: 1
• LogD (pH = 5.5): -1.0792952
• LogD (pH = 7.4): -1.0615919
• Log P: -1.0387771
• 摩尔折射率: 98.0797 cm^3
• 极化性: 38.270798 Å^3
• 极化表面积: 71.89 Å^2
• 可自由旋转的化学键: 8
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 6
• 质子供体: 1
• Log P: 1.61
• LOG S: -3.94
• 极化表面积: 71.89 Å^2
• 可自由旋转的化学键: 8