1-[4-(hydroxymethyl)-5-methyl-1,2-oxazole-3-carbonyl]-4-(5-methylpyridin-2-yl)piperidin-4-ol

• ChemBase编号: 551665
• 分子式: C17H21N3O4
• 平均质量: 331.36634
• 单一同位素质量: 331.15320617
• SMILES: c1(c(c(on1)C)CO)C(=O)N1CCC(c2ncc(cc2)C)(CC1)O
• Canonical SMILES: OCc1c(C)onc1C(=O)N1CCC(CC1)(O)c1ccc(cn1)C
• InChI: InChI=1S/C17H21N3O4/c1-11-3-4-14(18-9-11)17(23)5-7-20(8-6-17)16(22)15-13(10-21)12(2)24-19-15/h3-4,9,21,23H,5-8,10H2,1-2H3
• InChIKey: WOCQENKVSZDEDN-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-[4-(hydroxymethyl)-5-methyl-1,2-oxazole-3-carbonyl]-4-(5-methylpyridin-2-yl)piperidin-4-ol
• IUPAC传统名: 1-[4-(hydroxymethyl)-5-methyl-1,2-oxazole-3-carbonyl]-4-(5-methylpyridin-2-yl)piperidin-4-ol
• 别名: 1-{[4-(hydroxymethyl)-5-methylisoxazol-3-yl]carbonyl}-4-(5-methylpyridin-2-yl)piperidin-4-ol

理论计算性质

JChem

• Acid pKa: 13.199855
• 质子受体: 5
• 质子供体: 2
• LogD (pH = 5.5): -0.016843714
• LogD (pH = 7.4): 0.10001255
• Log P: 0.10174623
• 摩尔折射率: 88.7042 cm^3
• 极化性: 33.00725 Å^3
• 极化表面积: 99.69 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: 6
• 质子供体: 2
• Log P: -2.12
• LOG S: -1.12
• 极化表面积: 99.69 Å^2
• 可自由旋转的化学键: 3