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

• ChemBase编号: 371856
• 分子式: C19H25N3O3
• 平均质量: 343.4201
• 单一同位素质量: 343.18959168
• SMILES: c1(noc(c1)CN1CCC(CC1)O)C(=O)N(Cc1ccc(cc1)C)C
• Canonical SMILES: OC1CCN(CC1)Cc1onc(c1)C(=O)N(Cc1ccc(cc1)C)C
• InChI: InChI=1S/C19H25N3O3/c1-14-3-5-15(6-4-14)12-21(2)19(24)18-11-17(25-20-18)13-22-9-7-16(23)8-10-22/h3-6,11,16,23H,7-10,12-13H2,1-2H3
• InChIKey: IPZSAWMFLQUXPS-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 5-[(4-hydroxypiperidin-1-yl)methyl]-N-methyl-N-[(4-methylphenyl)methyl]-1,2-oxazole-3-carboxamide
• IUPAC传统名: 5-[(4-hydroxypiperidin-1-yl)methyl]-N-methyl-N-[(4-methylphenyl)methyl]-1,2-oxazole-3-carboxamide
• 别名: 5-[(4-hydroxypiperidin-1-yl)methyl]-N-methyl-N-(4-methylbenzyl)isoxazole-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): 0.055432342
• LogD (pH = 7.4): 1.3270485
• Log P: 1.438986
• 摩尔折射率: 97.7981 cm^3
• 极化性: 36.66655 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: -0.78
• LOG S: -2.35
• 极化表面积: 69.81 Å^2
• 可自由旋转的化学键: 5