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

• ChemBase编号: 677680
• 分子式: C18H31N3O3
• 平均质量: 337.45704
• 单一同位素质量: 337.23654187
• SMILES: c1(noc(c1)CN1CCC(CC1)O)C(=O)N(CC(C)C)CC(C)C
• Canonical SMILES: CC(CN(C(=O)c1noc(c1)CN1CCC(CC1)O)CC(C)C)C
• InChI: InChI=1S/C18H31N3O3/c1-13(2)10-21(11-14(3)4)18(23)17-9-16(24-19-17)12-20-7-5-15(22)6-8-20/h9,13-15,22H,5-8,10-12H2,1-4H3
• InChIKey: QCABLZXACSNJJN-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 5-[(4-hydroxypiperidin-1-yl)methyl]-N,N-bis(2-methylpropyl)-1,2-oxazole-3-carboxamide
• IUPAC传统名: 5-[(4-hydroxypiperidin-1-yl)methyl]-N,N-bis(2-methylpropyl)-1,2-oxazole-3-carboxamide
• 别名: 5-[(4-hydroxypiperidin-1-yl)methyl]-N,N-diisobutylisoxazole-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): 0.30613023
• LogD (pH = 7.4): 1.577757
• Log P: 1.6896979
• 摩尔折射率: 95.6327 cm^3
• 极化性: 36.36599 Å^3
• 极化表面积: 69.81 Å^2
• 可自由旋转的化学键: 7
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 1
• Log P: -0.19
• LOG S: -2.81
• 极化表面积: 69.81 Å^2
• 可自由旋转的化学键: 7