N-{2-[(4-fluorophenyl)formamido]ethyl}-3-(2-oxopiperidin-1-yl)propanamide

• ChemBase编号: 686961
• 分子式: C17H22FN3O3
• 平均质量: 335.3732832
• 单一同位素质量: 335.1645198
• SMILES: N1(C(=O)CCCC1)CCC(=O)NCCNC(=O)c1ccc(cc1)F
• Canonical SMILES: O=C(CCN1CCCCC1=O)NCCNC(=O)c1ccc(cc1)F
• InChI: InChI=1S/C17H22FN3O3/c18-14-6-4-13(5-7-14)17(24)20-10-9-19-15(22)8-12-21-11-2-1-3-16(21)23/h4-7H,1-3,8-12H2,(H,19,22)(H,20,24)
• InChIKey: WDXKMAPHKKZKGL-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-{2-[(4-fluorophenyl)formamido]ethyl}-3-(2-oxopiperidin-1-yl)propanamide
• IUPAC传统名: N-{2-[(4-fluorophenyl)formamido]ethyl}-3-(2-oxopiperidin-1-yl)propanamide
• 别名: 4-fluoro-N-(2-{[3-(2-oxopiperidin-1-yl)propanoyl]amino}ethyl)benzamide

理论计算性质

JChem

• LogD (pH = 7.4): 0.23910406
• Log P: 0.23910409
• 摩尔折射率: 87.539 cm^3
• 极化性: 33.013252 Å^3
• 极化表面积: 78.51 Å^2
• 可自由旋转的化学键: 7
• 里宾斯基五规则: true
• Acid pKa: 14.475029
• 质子受体: 3
• 质子供体: 2
• LogD (pH = 5.5): 0.2391038

Provided by Chembridge

• Log P: 0.89
• LOG S: -2.41
• 极化表面积: 78.51 Å^2
• 可自由旋转的化学键: 7
• 质子受体: 3
• 质子供体: 2