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

• ChemBase编号: 651836
• 分子式: C16H25N3O3
• 平均质量: 307.388
• 单一同位素质量: 307.18959168
• SMILES: c1(C(=O)N(C2CC2)CCC)noc(c1)CN1CCC(CC1)O
• Canonical SMILES: CCCN(C(=O)c1noc(c1)CN1CCC(CC1)O)C1CC1
• InChI: InChI=1S/C16H25N3O3/c1-2-7-19(12-3-4-12)16(21)15-10-14(22-17-15)11-18-8-5-13(20)6-9-18/h10,12-13,20H,2-9,11H2,1H3
• InChIKey: MALKSCJJPBMARP-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 15.179251
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): -0.8375074
• LogD (pH = 7.4): 0.43406317
• Log P: 0.54598635
• 摩尔折射率: 84.6281 cm^3
• 极化性: 31.976427 Å^3
• 极化表面积: 69.81 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: 5
• 质子供体: 1
• Log P: -1.58
• LOG S: -1.4
• 极化表面积: 69.81 Å^2
• 可自由旋转的化学键: 6