3-(dimethyl-1,2-oxazol-4-yl)-1-[4-hydroxy-4-(5-methylpyridin-2-yl)piperidin-1-yl]propan-1-one

• ChemBase编号: 794884
• 分子式: C19H25N3O3
• 平均质量: 343.4201
• 单一同位素质量: 343.18959168
• SMILES: c1(c(onc1C)C)CCC(=O)N1CCC(c2ncc(cc2)C)(CC1)O
• Canonical SMILES: Cc1ccc(nc1)C1(O)CCN(CC1)C(=O)CCc1c(C)noc1C
• InChI: InChI=1S/C19H25N3O3/c1-13-4-6-17(20-12-13)19(24)8-10-22(11-9-19)18(23)7-5-16-14(2)21-25-15(16)3/h4,6,12,24H,5,7-11H2,1-3H3
• InChIKey: QGRZYDMQRRGEIM-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 3-(dimethyl-1,2-oxazol-4-yl)-1-[4-hydroxy-4-(5-methylpyridin-2-yl)piperidin-1-yl]propan-1-one
• IUPAC传统名: 3-(dimethyl-1,2-oxazol-4-yl)-1-[4-hydroxy-4-(5-methylpyridin-2-yl)piperidin-1-yl]propan-1-one
• 别名: 1-[3-(3,5-dimethylisoxazol-4-yl)propanoyl]-4-(5-methylpyridin-2-yl)piperidin-4-ol

理论计算性质

JChem

• Acid pKa: 13.397594
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 0.9207059
• LogD (pH = 7.4): 1.0376158
• Log P: 1.0393499
• 摩尔折射率: 95.5042 cm^3
• 极化性: 36.143982 Å^3
• 极化表面积: 79.46 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: 5
• 质子供体: 1
• Log P: 0.97
• LOG S: -2.53
• 极化表面积: 79.46 Å^2
• 可自由旋转的化学键: 4