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

• ChemBase编号: 324807
• 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)NCc1ncccc1C
• Canonical SMILES: OC1CCN(CC1)Cc1onc(c1)C(=O)NCc1ncccc1C
• InChI: InChI=1S/C17H22N4O3/c1-12-3-2-6-18-16(12)10-19-17(23)15-9-14(24-20-15)11-21-7-4-13(22)5-8-21/h2-3,6,9,13,22H,4-5,7-8,10-11H2,1H3,(H,19,23)
• InChIKey: CBZCFKDEYPKIKU-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 12.088609
• 质子受体: 5
• 质子供体: 2
• LogD (pH = 5.5): -1.3630841
• LogD (pH = 7.4): -0.033796605
• Log P: 0.079109356
• 摩尔折射率: 90.2223 cm^3
• 极化性: 33.956356 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