1-[4-hydroxy-4-(5-methylpyridin-2-yl)piperidin-1-yl]-2-phenoxyethan-1-one

• ChemBase编号: 411678
• 分子式: C19H22N2O3
• 平均质量: 326.38958
• 单一同位素质量: 326.16304257
• SMILES: N1(C(=O)COc2ccccc2)CCC(c2ncc(cc2)C)(CC1)O
• Canonical SMILES: Cc1ccc(nc1)C1(O)CCN(CC1)C(=O)COc1ccccc1
• InChI: InChI=1S/C19H22N2O3/c1-15-7-8-17(20-13-15)19(23)9-11-21(12-10-19)18(22)14-24-16-5-3-2-4-6-16/h2-8,13,23H,9-12,14H2,1H3
• InChIKey: UHAVLVAAESVJIT-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-[4-hydroxy-4-(5-methylpyridin-2-yl)piperidin-1-yl]-2-phenoxyethan-1-one
• IUPAC传统名: 1-[4-hydroxy-4-(5-methylpyridin-2-yl)piperidin-1-yl]-2-phenoxyethanone
• 别名: 4-(5-methylpyridin-2-yl)-1-(phenoxyacetyl)piperidin-4-ol

理论计算性质

JChem

• Acid pKa: 13.397308
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 1.4632782
• LogD (pH = 7.4): 1.5801346
• Log P: 1.581868
• 摩尔折射率: 90.9602 cm^3
• 极化性: 35.45134 Å^3
• 极化表面积: 62.66 Å^2
• 可自由旋转的化学键: 4
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 1
• Log P: 1.31
• LOG S: -2.7
• 极化表面积: 62.66 Å^2
• 可自由旋转的化学键: 4