methyl 2-[4-hydroxy-4-(5-methylpyridin-2-yl)piperidin-1-yl]-2-phenylacetate

• ChemBase编号: 444411
• 分子式: C20H24N2O3
• 平均质量: 340.41616
• 单一同位素质量: 340.17869264
• SMILES: N1(C(C(=O)OC)c2ccccc2)CCC(c2ncc(cc2)C)(CC1)O
• Canonical SMILES: COC(=O)C(c1ccccc1)N1CCC(CC1)(O)c1ccc(cn1)C
• InChI: InChI=1S/C20H24N2O3/c1-15-8-9-17(21-14-15)20(24)10-12-22(13-11-20)18(19(23)25-2)16-6-4-3-5-7-16/h3-9,14,18,24H,10-13H2,1-2H3
• InChIKey: TWDMWXQRZXXBJU-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: methyl 2-[4-hydroxy-4-(5-methylpyridin-2-yl)piperidin-1-yl]-2-phenylacetate
• IUPAC传统名: methyl 2-[4-hydroxy-4-(5-methylpyridin-2-yl)piperidin-1-yl]-2-phenylacetate
• 别名: methyl [4-hydroxy-4-(5-methylpyridin-2-yl)piperidin-1-yl](phenyl)acetate

理论计算性质

JChem

• Acid pKa: 13.399196
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 1.4997897
• LogD (pH = 7.4): 2.3626566
• Log P: 2.398377
• 摩尔折射率: 95.9385 cm^3
• 极化性: 37.69302 Å^3
• 极化表面积: 62.66 Å^2
• 可自由旋转的化学键: 5
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 1
• Log P: 1.52
• LOG S: -1.97
• 极化表面积: 62.66 Å^2
• 可自由旋转的化学键: 5