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

• ChemBase编号: 765306
• 分子式: C17H22N4O3
• 平均质量: 330.38158
• 单一同位素质量: 330.16919058
• SMILES: c1(noc(c1)CN1CCC(CC1)O)C(=O)NCc1c(cncc1)C
• Canonical SMILES: OC1CCN(CC1)Cc1onc(c1)C(=O)NCc1ccncc1C
• InChI: InChI=1S/C17H22N4O3/c1-12-9-18-5-2-13(12)10-19-17(23)16-8-15(24-20-16)11-21-6-3-14(22)4-7-21/h2,5,8-9,14,22H,3-4,6-7,10-11H2,1H3,(H,19,23)
• InChIKey: WGZHRVGQMBJBJJ-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 12.169521
• 质子受体: 5
• 质子供体: 2
• LogD (pH = 5.5): -1.6624167
• LogD (pH = 7.4): -0.119850025
• Log P: -0.0023625356
• 摩尔折射率: 90.7445 cm^3
• 极化性: 33.955296 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: -1.53
• LOG S: -0.31
• 极化表面积: 91.49 Å^2
• 可自由旋转的化学键: 5