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

• ChemBase编号: 789267
• 分子式: C23H33N3O2
• 平均质量: 383.52702
• 单一同位素质量: 383.25727731
• SMILES: c1(C(=O)N(C(C)C)C(C)C)noc(c1)CN1CCC(Cc2ccccc2)CC1
• Canonical SMILES: CC(N(C(=O)c1noc(c1)CN1CCC(CC1)Cc1ccccc1)C(C)C)C
• InChI: InChI=1S/C23H33N3O2/c1-17(2)26(18(3)4)23(27)22-15-21(28-24-22)16-25-12-10-20(11-13-25)14-19-8-6-5-7-9-19/h5-9,15,17-18,20H,10-14,16H2,1-4H3
• InChIKey: VOGCYEVHPLQCHM-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• 极化表面积: 49.58 Å^2
• 可自由旋转的化学键: 7
• 里宾斯基五规则: true
• 质子受体: 3
• 质子供体: 0
• LogD (pH = 5.5): 2.079369
• LogD (pH = 7.4): 3.7462642
• Log P: 4.1455555
• 摩尔折射率: 114.1414 cm^3
• 极化性: 43.405975 Å^3

Provided by Chembridge

• 极化表面积: 49.58 Å^2
• 可自由旋转的化学键: 7
• 质子受体: 4
• 质子供体: 0
• Log P: 2.57
• LOG S: -4.19