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

• ChemBase编号: 521393
• 分子式: C14H23N3O3
• 平均质量: 281.35072
• 单一同位素质量: 281.17394161
• SMILES: c1(C(=O)N(C(C)C)C)noc(c1)CN1CCC(CC1)O
• Canonical SMILES: CC(N(C(=O)c1noc(c1)CN1CCC(CC1)O)C)C
• InChI: InChI=1S/C14H23N3O3/c1-10(2)16(3)14(19)13-8-12(20-15-13)9-17-6-4-11(18)5-7-17/h8,10-11,18H,4-7,9H2,1-3H3
• InChIKey: UGLOWHWNNLFEAD-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 5-[(4-hydroxypiperidin-1-yl)methyl]-N-methyl-N-(propan-2-yl)-1,2-oxazole-3-carboxamide
• IUPAC传统名: 5-[(4-hydroxypiperidin-1-yl)methyl]-N-isopropyl-N-methyl-1,2-oxazole-3-carboxamide
• 别名: 5-[(4-hydroxypiperidin-1-yl)methyl]-N-isopropyl-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): -1.4091094
• LogD (pH = 7.4): -0.13747025
• Log P: -0.02552557
• 摩尔折射率: 77.3117 cm^3
• 极化性: 29.027834 Å^3
• 极化表面积: 69.81 Å^2
• 可自由旋转的化学键: 4
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 1
• Log P: -2.13
• LOG S: -0.74
• 极化表面积: 69.81 Å^2
• 可自由旋转的化学键: 4