N-methyl-5-[(2-oxo-5,5-diphenylpiperidin-1-yl)methyl]furan-2-carboxamide

• ChemBase编号: 419967
• 分子式: C24H24N2O3
• 平均质量: 388.45896
• 单一同位素质量: 388.17869264
• SMILES: N1(CC(CCC1=O)(c1ccccc1)c1ccccc1)Cc1oc(C(=O)NC)cc1
• Canonical SMILES: CNC(=O)c1ccc(o1)CN1CC(CCC1=O)(c1ccccc1)c1ccccc1
• InChI: InChI=1S/C24H24N2O3/c1-25-23(28)21-13-12-20(29-21)16-26-17-24(15-14-22(26)27,18-8-4-2-5-9-18)19-10-6-3-7-11-19/h2-13H,14-17H2,1H3,(H,25,28)
• InChIKey: HUHSNJSFKGJGCH-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-methyl-5-[(2-oxo-5,5-diphenylpiperidin-1-yl)methyl]furan-2-carboxamide
• IUPAC传统名: N-methyl-5-[(2-oxo-5,5-diphenylpiperidin-1-yl)methyl]furan-2-carboxamide
• 别名: N-methyl-5-[(2-oxo-5,5-diphenylpiperidin-1-yl)methyl]-2-furamide

理论计算性质

JChem

• Acid pKa: 13.805619
• 质子受体: 2
• 质子供体: 1
• LogD (pH = 5.5): 2.8782542
• LogD (pH = 7.4): 2.8782542
• Log P: 2.8782544
• 摩尔折射率: 122.1658 cm^3
• 极化性: 42.582397 Å^3
• 极化表面积: 62.55 Å^2
• 可自由旋转的化学键: 5
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 3
• 质子供体: 1
• Log P: 2.86
• LOG S: -4.78
• 极化表面积: 62.55 Å^2
• 可自由旋转的化学键: 5