5-{[4-hydroxy-4-(5-methylpyridin-2-yl)piperidin-1-yl]methyl}-1,3-oxazolidin-2-one

• ChemBase编号: 706159
• 分子式: C15H21N3O3
• 平均质量: 291.34554
• 单一同位素质量: 291.15829155
• SMILES: C1(=O)OC(CN2CCC(c3ncc(cc3)C)(CC2)O)CN1
• Canonical SMILES: O=C1NCC(O1)CN1CCC(CC1)(O)c1ccc(cn1)C
• InChI: InChI=1S/C15H21N3O3/c1-11-2-3-13(16-8-11)15(20)4-6-18(7-5-15)10-12-9-17-14(19)21-12/h2-3,8,12,20H,4-7,9-10H2,1H3,(H,17,19)
• InChIKey: ZTYITBRTYPRUTM-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 5-{[4-hydroxy-4-(5-methylpyridin-2-yl)piperidin-1-yl]methyl}-1,3-oxazolidin-2-one
• IUPAC传统名: 5-{[4-hydroxy-4-(5-methylpyridin-2-yl)piperidin-1-yl]methyl}-1,3-oxazolidin-2-one
• 别名: 5-{[4-hydroxy-4-(5-methylpyridin-2-yl)piperidin-1-yl]methyl}-1,3-oxazolidin-2-one

理论计算性质

JChem

• Acid pKa: 12.725208
• 质子受体: 4
• 质子供体: 2
• LogD (pH = 5.5): -1.9558287
• LogD (pH = 7.4): -0.2085211
• Log P: 0.36746624
• 摩尔折射率: 77.4453 cm^3
• 极化性: 30.379122 Å^3
• 极化表面积: 74.69 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: 5
• 质子供体: 2
• Log P: -0.58
• LOG S: -1.13
• 极化表面积: 74.69 Å^2
• 可自由旋转的化学键: 3