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

• ChemBase编号: 693706
• 分子式: C20H25N3O4
• 平均质量: 371.4302
• 单一同位素质量: 371.1845063
• SMILES: c1(cc(c2ncccn2)ccc1OCC(=O)O)CN1CC(CO)(CCC1)C
• Canonical SMILES: OCC1(C)CCCN(C1)Cc1cc(ccc1OCC(=O)O)c1ncccn1
• InChI: InChI=1S/C20H25N3O4/c1-20(14-24)6-2-9-23(13-20)11-16-10-15(19-21-7-3-8-22-19)4-5-17(16)27-12-18(25)26/h3-5,7-8,10,24H,2,6,9,11-14H2,1H3,(H,25,26)
• InChIKey: QNBYMZKVGHOXDS-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

Provided by Chembridge

• 可自由旋转的化学键: 7
• 质子受体: 7
• 质子供体: 2
• Log P: 1.55
• LOG S: -5.3
• 极化表面积: 95.78 Å^2

JChem

• 里宾斯基五规则: true
• Acid pKa: 3.119887
• 质子受体: 7
• 质子供体: 2
• LogD (pH = 5.5): -0.92102945
• LogD (pH = 7.4): -0.9723168
• Log P: -0.9216211
• 摩尔折射率: 112.0103 cm^3
• 极化性: 39.832535 Å^3
• 极化表面积: 95.78 Å^2
• 可自由旋转的化学键: 7