3-(2-fluorophenyl)-N-[2-(2-oxopiperidin-1-yl)ethyl]-3-phenylpropanamide

• ChemBase编号: 574293
• 分子式: C22H25FN2O2
• 平均质量: 368.4445032
• 单一同位素质量: 368.19000627
• SMILES: C(c1c(F)cccc1)(CC(=O)NCCN1C(=O)CCCC1)c1ccccc1
• Canonical SMILES: O=C(CC(c1ccccc1F)c1ccccc1)NCCN1CCCCC1=O
• InChI: InChI=1S/C22H25FN2O2/c23-20-11-5-4-10-18(20)19(17-8-2-1-3-9-17)16-21(26)24-13-15-25-14-7-6-12-22(25)27/h1-5,8-11,19H,6-7,12-16H2,(H,24,26)
• InChIKey: FJGDCXIYKAEILM-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 3-(2-fluorophenyl)-N-[2-(2-oxopiperidin-1-yl)ethyl]-3-phenylpropanamide
• IUPAC传统名: 3-(2-fluorophenyl)-N-[2-(2-oxopiperidin-1-yl)ethyl]-3-phenylpropanamide
• 别名: 3-(2-fluorophenyl)-N-[2-(2-oxo-1-piperidinyl)ethyl]-3-phenylpropanamide

理论计算性质

JChem

• Acid pKa: 15.169472
• 质子受体: 2
• 质子供体: 1
• LogD (pH = 5.5): 2.9529316
• LogD (pH = 7.4): 2.9529316
• Log P: 2.9529316
• 摩尔折射率: 103.3321 cm^3
• 极化性: 39.67516 Å^3
• 极化表面积: 49.41 Å^2
• 可自由旋转的化学键: 7
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 2
• 质子供体: 1
• Log P: 3.35
• LOG S: -4.54
• 极化表面积: 49.41 Å^2
• 可自由旋转的化学键: 7