5-[(4-hydroxypiperidin-1-yl)methyl]-N-[1-(1,3-thiazol-2-yl)ethyl]-1,2-oxazole-3-carboxamide

• ChemBase编号: 679988
• 分子式: C15H20N4O3S
• 平均质量: 336.4093
• 单一同位素质量: 336.12561152
• SMILES: c1(noc(c1)CN1CCC(CC1)O)C(=O)NC(c1nccs1)C
• Canonical SMILES: OC1CCN(CC1)Cc1onc(c1)C(=O)NC(c1nccs1)C
• InChI: InChI=1S/C15H20N4O3S/c1-10(15-16-4-7-23-15)17-14(21)13-8-12(22-18-13)9-19-5-2-11(20)3-6-19/h4,7-8,10-11,20H,2-3,5-6,9H2,1H3,(H,17,21)
• InChIKey: QHFXUFSKFARIRJ-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 5-[(4-hydroxypiperidin-1-yl)methyl]-N-[1-(1,3-thiazol-2-yl)ethyl]-1,2-oxazole-3-carboxamide
• IUPAC传统名: 5-[(4-hydroxypiperidin-1-yl)methyl]-N-[1-(1,3-thiazol-2-yl)ethyl]-1,2-oxazole-3-carboxamide
• 别名: 5-[(4-hydroxypiperidin-1-yl)methyl]-N-[1-(1,3-thiazol-2-yl)ethyl]isoxazole-3-carboxamide

理论计算性质

JChem

• Acid pKa: 12.078179
• 质子受体: 5
• 质子供体: 2
• LogD (pH = 5.5): -1.3817708
• LogD (pH = 7.4): -0.10949395
• Log P: 0.0026119766
• 摩尔折射率: 86.8895 cm^3
• 极化性: 32.781387 Å^3
• 极化表面积: 91.49 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: 6
• 质子供体: 2
• Log P: -1.21
• LOG S: -1.93
• 极化表面积: 91.49 Å^2
• 可自由旋转的化学键: 5