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

• ChemBase编号: 572127
• 分子式: C18H24N4O3
• 平均质量: 344.40816
• 单一同位素质量: 344.18484065
• SMILES: c1(noc(c1)CN1CCC(CC1)O)C(=O)NC(c1cnccc1)CC
• Canonical SMILES: CCC(c1cccnc1)NC(=O)c1noc(c1)CN1CCC(CC1)O
• InChI: InChI=1S/C18H24N4O3/c1-2-16(13-4-3-7-19-11-13)20-18(24)17-10-15(25-21-17)12-22-8-5-14(23)6-9-22/h3-4,7,10-11,14,16,23H,2,5-6,8-9,12H2,1H3,(H,20,24)
• InChIKey: NYBBIIHBJAPLIK-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 12.25586
• 质子受体: 5
• 质子供体: 2
• LogD (pH = 5.5): -1.0297444
• LogD (pH = 7.4): 0.31024867
• Log P: 0.4233135
• 摩尔折射率: 94.6461 cm^3
• 极化性: 35.863422 Å^3
• 极化表面积: 91.49 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: 6
• 质子供体: 2
• Log P: -1.11
• LOG S: -0.77
• 极化表面积: 91.49 Å^2
• 可自由旋转的化学键: 6