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

• ChemBase编号: 352462
• 分子式: C20H27N3O3
• 平均质量: 357.44668
• 单一同位素质量: 357.20524174
• SMILES: c1(noc(c1)CN1CCC(CC1)O)C(=O)N(CCCc1ccccc1)C
• Canonical SMILES: OC1CCN(CC1)Cc1onc(c1)C(=O)N(CCCc1ccccc1)C
• InChI: InChI=1S/C20H27N3O3/c1-22(11-5-8-16-6-3-2-4-7-16)20(25)19-14-18(26-21-19)15-23-12-9-17(24)10-13-23/h2-4,6-7,14,17,24H,5,8-13,15H2,1H3
• InChIKey: NGHMEFXXKGCPAQ-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 5-[(4-hydroxypiperidin-1-yl)methyl]-N-methyl-N-(3-phenylpropyl)-1,2-oxazole-3-carboxamide
• IUPAC传统名: 5-[(4-hydroxypiperidin-1-yl)methyl]-N-methyl-N-(3-phenylpropyl)-1,2-oxazole-3-carboxamide
• 别名: 5-[(4-hydroxypiperidin-1-yl)methyl]-N-methyl-N-(3-phenylpropyl)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): 0.27513745
• LogD (pH = 7.4): 1.5468323
• Log P: 1.6587944
• 摩尔折射率: 102.1129 cm^3
• 极化性: 38.583206 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: -0.39
• LOG S: -2.78
• 极化表面积: 69.81 Å^2
• 可自由旋转的化学键: 7