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

• ChemBase编号: 496843
• 分子式: C25H30N4O2
• 平均质量: 418.5313
• 单一同位素质量: 418.23687622
• SMILES: c1(noc(c1)CN1CCC(Cc2ccccc2)CC1)C(=O)NC(Cc1cnccc1)C
• Canonical SMILES: CC(NC(=O)c1noc(c1)CN1CCC(CC1)Cc1ccccc1)Cc1cccnc1
• InChI: InChI=1S/C25H30N4O2/c1-19(14-22-8-5-11-26-17-22)27-25(30)24-16-23(31-28-24)18-29-12-9-21(10-13-29)15-20-6-3-2-4-7-20/h2-8,11,16-17,19,21H,9-10,12-15,18H2,1H3,(H,27,30)
• InChIKey: GSDKOLBWPAXNGX-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 12.337006
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 1.4295495
• LogD (pH = 7.4): 3.1860087
• Log P: 3.5871506
• 摩尔折射率: 122.5394 cm^3
• 极化性: 46.575363 Å^3
• 极化表面积: 71.26 Å^2
• 可自由旋转的化学键: 8
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 1
• Log P: 2.11
• LOG S: -2.75
• 极化表面积: 71.26 Å^2
• 可自由旋转的化学键: 8