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

• ChemBase编号: 668052
• 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)N(Cc1ncccc1C)C
• Canonical SMILES: O=C(N(Cc1ncccc1C)C)c1noc(c1)CN1CCC(CC1)Cc1ccccc1
• InChI: InChI=1S/C25H30N4O2/c1-19-7-6-12-26-24(19)18-28(2)25(30)23-16-22(31-27-23)17-29-13-10-21(11-14-29)15-20-8-4-3-5-9-20/h3-9,12,16,21H,10-11,13-15,17-18H2,1-2H3
• InChIKey: HDFDXEGNFBPKFK-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): 1.5771669
• LogD (pH = 7.4): 3.300361
• Log P: 3.7004838
• 摩尔折射率: 122.7813 cm^3
• 极化性: 46.49751 Å^3
• 极化表面积: 62.47 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: 0
• Log P: 1.56
• LOG S: -2.28
• 极化表面积: 62.47 Å^2
• 可自由旋转的化学键: 7