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

• ChemBase编号: 716332
• 分子式: C22H31N3O2
• 平均质量: 369.50044
• 单一同位素质量: 369.24162725
• SMILES: c1(noc(c1)CN1CCC(Cc2ccccc2)CC1)C(=O)NCC(C)(C)C
• Canonical SMILES: O=C(c1noc(c1)CN1CCC(CC1)Cc1ccccc1)NCC(C)(C)C
• InChI: InChI=1S/C22H31N3O2/c1-22(2,3)16-23-21(26)20-14-19(27-24-20)15-25-11-9-18(10-12-25)13-17-7-5-4-6-8-17/h4-8,14,18H,9-13,15-16H2,1-3H3,(H,23,26)
• InChIKey: SCNKWUFOGKHGMC-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 12.21067
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 1.9302943
• LogD (pH = 7.4): 3.5975296
• Log P: 3.9974177
• 摩尔折射率: 109.0522 cm^3
• 极化性: 41.563663 Å^3
• 极化表面积: 58.37 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: 4
• 质子供体: 1
• Log P: 3.0
• LOG S: -4.46
• 极化表面积: 58.37 Å^2
• 可自由旋转的化学键: 7