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

• ChemBase编号: 561676
• 分子式: C15H25N3O3
• 平均质量: 295.3773
• 单一同位素质量: 295.18959168
• SMILES: c1(noc(c1)CN1CCC(CC1)O)C(=O)N(CCCC)C
• Canonical SMILES: CCCCN(C(=O)c1noc(c1)CN1CCC(CC1)O)C
• InChI: InChI=1S/C15H25N3O3/c1-3-4-7-17(2)15(20)14-10-13(21-16-14)11-18-8-5-12(19)6-9-18/h10,12,19H,3-9,11H2,1-2H3
• InChIKey: ASDFDTZIUBPBFQ-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-butyl-5-[(4-hydroxypiperidin-1-yl)methyl]-N-methyl-1,2-oxazole-3-carboxamide
• IUPAC传统名: N-butyl-5-[(4-hydroxypiperidin-1-yl)methyl]-N-methyl-1,2-oxazole-3-carboxamide
• 别名: N-butyl-5-[(4-hydroxypiperidin-1-yl)methyl]-N-methylisoxazole-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): -0.85866666
• LogD (pH = 7.4): 0.4130283
• Log P: 0.52499044
• 摩尔折射率: 82.0179 cm^3
• 极化性: 30.860502 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: -1.42
• LOG S: -1.45
• 极化表面积: 69.81 Å^2
• 可自由旋转的化学键: 6