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

• ChemBase编号: 865902
• 分子式: C21H26N2O4
• 平均质量: 370.44214
• 单一同位素质量: 370.18925732
• SMILES: c1(cc(ccc1OCC(=O)O)c1cnccc1)CN1CC(CO)(CCC1)C
• Canonical SMILES: OCC1(C)CCCN(C1)Cc1cc(ccc1OCC(=O)O)c1cccnc1
• InChI: InChI=1S/C21H26N2O4/c1-21(15-24)7-3-9-23(14-21)12-18-10-16(17-4-2-8-22-11-17)5-6-19(18)27-13-20(25)26/h2,4-6,8,10-11,24H,3,7,9,12-15H2,1H3,(H,25,26)
• InChIKey: BJNOLEFKXOZTND-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 3.304404
• 质子受体: 6
• 质子供体: 2
• LogD (pH = 5.5): -0.793471
• LogD (pH = 7.4): -0.78459
• Log P: -0.76466876
• 摩尔折射率: 102.9142 cm^3
• 极化性: 41.387417 Å^3
• 极化表面积: 82.89 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: 2
• Log P: 1.57
• LOG S: -5.31
• 极化表面积: 82.89 Å^2
• 可自由旋转的化学键: 7