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

• ChemBase编号: 407264
• 分子式: C20H24N2O2
• 平均质量: 324.41676
• 单一同位素质量: 324.18377802
• SMILES: C(=O)(N1CCC(c2ncc(cc2)C)(CC1)O)Cc1c(C)cccc1
• Canonical SMILES: Cc1ccc(nc1)C1(O)CCN(CC1)C(=O)Cc1ccccc1C
• InChI: InChI=1S/C20H24N2O2/c1-15-7-8-18(21-14-15)20(24)9-11-22(12-10-20)19(23)13-17-6-4-3-5-16(17)2/h3-8,14,24H,9-13H2,1-2H3
• InChIKey: MVJPBMFYXSNHRX-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-(2-methylphenyl)ethan-1-one
• IUPAC传统名: 1-[4-hydroxy-4-(5-methylpyridin-2-yl)piperidin-1-yl]-2-(2-methylphenyl)ethanone
• 别名: 1-[(2-methylphenyl)acetyl]-4-(5-methylpyridin-2-yl)piperidin-4-ol

理论计算性质

JChem

• Acid pKa: 13.3975935
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 2.2941358
• LogD (pH = 7.4): 2.4109924
• Log P: 2.4127257
• 摩尔折射率: 94.7612 cm^3
• 极化性: 36.537487 Å^3
• 极化表面积: 53.43 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: 3
• 质子供体: 1
• Log P: 2.13
• LOG S: -3.38
• 极化表面积: 53.43 Å^2
• 可自由旋转的化学键: 3