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

• ChemBase编号: 384403
• 分子式: C15H25N3O3
• 平均质量: 295.3773
• 单一同位素质量: 295.18959168
• SMILES: c1(C(=O)N(C(C)C)CC)noc(c1)CN1CCC(CC1)O
• Canonical SMILES: CCN(C(=O)c1noc(c1)CN1CCC(CC1)O)C(C)C
• InChI: InChI=1S/C15H25N3O3/c1-4-18(11(2)3)15(20)14-9-13(21-16-14)10-17-7-5-12(19)6-8-17/h9,11-12,19H,4-8,10H2,1-3H3
• InChIKey: IFKILCYFMZFICB-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-ethyl-5-[(4-hydroxypiperidin-1-yl)methyl]-N-(propan-2-yl)-1,2-oxazole-3-carboxamide
• IUPAC传统名: N-ethyl-5-[(4-hydroxypiperidin-1-yl)methyl]-N-isopropyl-1,2-oxazole-3-carboxamide
• 别名: N-ethyl-5-[(4-hydroxypiperidin-1-yl)methyl]-N-isopropylisoxazole-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): -1.0522239
• LogD (pH = 7.4): 0.21935621
• Log P: 0.33128238
• 摩尔折射率: 82.0603 cm^3
• 极化性: 30.860493 Å^3
• 极化表面积: 69.81 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: 5
• 质子供体: 1
• Log P: -1.6
• LOG S: -1.3
• 极化表面积: 69.81 Å^2
• 可自由旋转的化学键: 5