2-[3-(3-fluoro-4-phenylbenzoyl)piperidin-1-yl]-2-oxo-N-(propan-2-yl)acetamide

• ChemBase编号: 692237
• 分子式: C23H25FN2O3
• 平均质量: 396.4546032
• 单一同位素质量: 396.18492089
• SMILES: N1(C(=O)C(=O)NC(C)C)CC(C(=O)c2cc(c(cc2)c2ccccc2)F)CCC1
• Canonical SMILES: CC(NC(=O)C(=O)N1CCCC(C1)C(=O)c1ccc(c(c1)F)c1ccccc1)C
• InChI: InChI=1S/C23H25FN2O3/c1-15(2)25-22(28)23(29)26-12-6-9-18(14-26)21(27)17-10-11-19(20(24)13-17)16-7-4-3-5-8-16/h3-5,7-8,10-11,13,15,18H,6,9,12,14H2,1-2H3,(H,25,28)
• InChIKey: AUBOIMXJRJBZAB-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-[3-(3-fluoro-4-phenylbenzoyl)piperidin-1-yl]-2-oxo-N-(propan-2-yl)acetamide
• IUPAC传统名: 2-[3-(3-fluoro-4-phenylbenzoyl)piperidin-1-yl]-N-isopropyl-2-oxoacetamide
• 别名: 2-{3-[(2-fluorobiphenyl-4-yl)carbonyl]piperidin-1-yl}-N-isopropyl-2-oxoacetamide

理论计算性质

JChem

• Acid pKa: 12.3521185
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 3.3399587
• LogD (pH = 7.4): 3.3399546
• Log P: 3.339959
• 摩尔折射率: 109.3381 cm^3
• 极化性: 42.92336 Å^3
• 极化表面积: 66.48 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: 3.64
• LOG S: -5.2
• 极化表面积: 66.48 Å^2
• 可自由旋转的化学键: 5