2-(1,2-benzoxazol-3-yl)-1-[4-hydroxy-4-(5-methylpyridin-2-yl)piperidin-1-yl]ethan-1-one

• ChemBase编号: 637362
• 分子式: C20H21N3O3
• 平均质量: 351.39904
• 单一同位素质量: 351.15829155
• SMILES: c1(noc2c1cccc2)CC(=O)N1CCC(c2ncc(cc2)C)(CC1)O
• Canonical SMILES: Cc1ccc(nc1)C1(O)CCN(CC1)C(=O)Cc1noc2c1cccc2
• InChI: InChI=1S/C20H21N3O3/c1-14-6-7-18(21-13-14)20(25)8-10-23(11-9-20)19(24)12-16-15-4-2-3-5-17(15)26-22-16/h2-7,13,25H,8-12H2,1H3
• InChIKey: FSHBTRQUEQBSSZ-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-(1,2-benzoxazol-3-yl)-1-[4-hydroxy-4-(5-methylpyridin-2-yl)piperidin-1-yl]ethan-1-one
• IUPAC传统名: 2-(1,2-benzoxazol-3-yl)-1-[4-hydroxy-4-(5-methylpyridin-2-yl)piperidin-1-yl]ethanone
• 别名: 1-(1,2-benzisoxazol-3-ylacetyl)-4-(5-methylpyridin-2-yl)piperidin-4-ol

理论计算性质

JChem

• Acid pKa: 13.3975935
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 1.5499879
• LogD (pH = 7.4): 1.6668445
• Log P: 1.6685779
• 摩尔折射率: 97.1177 cm^3
• 极化性: 38.27513 Å^3
• 极化表面积: 79.46 Å^2
• 可自由旋转的化学键: 3
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 1
• Log P: 1.09
• LOG S: -2.69
• 极化表面积: 79.46 Å^2
• 可自由旋转的化学键: 3