4-fluoro-N-{[1-(4-formylbenzoyl)piperidin-3-yl]methyl}benzamide

• ChemBase编号: 431329
• 分子式: C21H21FN2O3
• 平均质量: 368.4014432
• 单一同位素质量: 368.15362076
• SMILES: N1(C(=O)c2ccc(C=O)cc2)CC(CNC(=O)c2ccc(cc2)F)CCC1
• Canonical SMILES: O=Cc1ccc(cc1)C(=O)N1CCCC(C1)CNC(=O)c1ccc(cc1)F
• InChI: InChI=1S/C21H21FN2O3/c22-19-9-7-17(8-10-19)20(26)23-12-16-2-1-11-24(13-16)21(27)18-5-3-15(14-25)4-6-18/h3-10,14,16H,1-2,11-13H2,(H,23,26)
• InChIKey: XJGAZMPCOLRKEW-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 4-fluoro-N-{[1-(4-formylbenzoyl)piperidin-3-yl]methyl}benzamide
• IUPAC传统名: 4-fluoro-N-{[1-(4-formylbenzoyl)piperidin-3-yl]methyl}benzamide
• 别名: 4-fluoro-N-{[1-(4-formylbenzoyl)-3-piperidinyl]methyl}benzamide

理论计算性质

JChem

• Acid pKa: 14.7629
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 2.5127983
• LogD (pH = 7.4): 2.5127988
• Log P: 2.5127988
• 摩尔折射率: 101.9455 cm^3
• 极化性: 37.491283 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: 2.04
• LOG S: -4.99
• 极化表面积: 66.48 Å^2
• 可自由旋转的化学键: 5