2-fluoro-N-{3-oxo-3-[3-(piperidine-1-carbonyl)piperidin-1-yl]propyl}benzamide

• ChemBase编号: 351377
• 分子式: C21H28FN3O3
• 平均质量: 389.4637232
• 单一同位素质量: 389.21146999
• SMILES: C(=O)(C1CN(C(=O)CCNC(=O)c2c(F)cccc2)CCC1)N1CCCCC1
• Canonical SMILES: O=C(N1CCCC(C1)C(=O)N1CCCCC1)CCNC(=O)c1ccccc1F
• InChI: InChI=1S/C21H28FN3O3/c22-18-9-3-2-8-17(18)20(27)23-11-10-19(26)25-14-6-7-16(15-25)21(28)24-12-4-1-5-13-24/h2-3,8-9,16H,1,4-7,10-15H2,(H,23,27)
• InChIKey: YGARLRXMJVIFBI-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-fluoro-N-{3-oxo-3-[3-(piperidine-1-carbonyl)piperidin-1-yl]propyl}benzamide
• IUPAC传统名: 2-fluoro-N-{3-oxo-3-[3-(piperidine-1-carbonyl)piperidin-1-yl]propyl}benzamide
• 别名: 2-fluoro-N-{3-oxo-3-[3-(piperidin-1-ylcarbonyl)piperidin-1-yl]propyl}benzamide

理论计算性质

JChem

• 极化表面积: 69.72 Å^2
• 可自由旋转的化学键: 5
• 里宾斯基五规则: true
• Acid pKa: 13.259924
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 1.2654628
• LogD (pH = 7.4): 1.2654629
• Log P: 1.2654635
• 摩尔折射率: 104.6346 cm^3
• 极化性: 39.6201 Å^3

Provided by Chembridge

• 极化表面积: 69.72 Å^2
• 可自由旋转的化学键: 5
• 质子受体: 3
• 质子供体: 1
• Log P: 1.8
• LOG S: -3.58