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

• ChemBase编号: 781710
• 分子式: C20H24N2O3
• 平均质量: 340.41616
• 单一同位素质量: 340.17869264
• SMILES: N1(C(=O)COCc2ccccc2)CCC(c2ncc(cc2)C)(CC1)O
• Canonical SMILES: Cc1ccc(nc1)C1(O)CCN(CC1)C(=O)COCc1ccccc1
• InChI: InChI=1S/C20H24N2O3/c1-16-7-8-18(21-13-16)20(24)9-11-22(12-10-20)19(23)15-25-14-17-5-3-2-4-6-17/h2-8,13,24H,9-12,14-15H2,1H3
• InChIKey: VNDVDPZBILBRSS-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-(benzyloxy)-1-[4-hydroxy-4-(5-methylpyridin-2-yl)piperidin-1-yl]ethan-1-one
• IUPAC传统名: 2-(benzyloxy)-1-[4-hydroxy-4-(5-methylpyridin-2-yl)piperidin-1-yl]ethanone
• 别名: 1-[(benzyloxy)acetyl]-4-(5-methylpyridin-2-yl)piperidin-4-ol

理论计算性质

JChem

• Acid pKa: 13.397591
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 1.4967262
• LogD (pH = 7.4): 1.6135826
• Log P: 1.615316
• 摩尔折射率: 96.0641 cm^3
• 极化性: 37.302807 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: 4
• 质子供体: 1
• Log P: 2.01
• LOG S: -3.4
• 极化表面积: 62.66 Å^2
• 可自由旋转的化学键: 5