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

• ChemBase编号: 389204
• 分子式: C16H23N5O3
• 平均质量: 333.38552
• 单一同位素质量: 333.18008962
• SMILES: c1(noc(c1)CN1CCC(CC1)O)C(=O)N(CCc1c[nH]nc1)C
• Canonical SMILES: OC1CCN(CC1)Cc1onc(c1)C(=O)N(CCc1c[nH]nc1)C
• InChI: InChI=1S/C16H23N5O3/c1-20(5-2-12-9-17-18-10-12)16(23)15-8-14(24-19-15)11-21-6-3-13(22)4-7-21/h8-10,13,22H,2-7,11H2,1H3,(H,17,18)
• InChIKey: ZYKKFYARUGXCTG-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 14.242236
• 质子受体: 5
• 质子供体: 2
• LogD (pH = 5.5): -1.8653834
• LogD (pH = 7.4): -0.59355307
• Log P: -0.48159024
• 摩尔折射率: 91.1993 cm^3
• 极化性: 33.6125 Å^3
• 极化表面积: 98.49 Å^2
• 可自由旋转的化学键: 6
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 6
• 质子供体: 2
• Log P: -2.72
• LOG S: -0.61
• 极化表面积: 98.49 Å^2
• 可自由旋转的化学键: 6