N-benzyl-1-[2-(3-fluorophenyl)ethyl]-N-(2-hydroxyethyl)-6-oxopiperidine-3-carboxamide

• ChemBase编号: 673277
• 分子式: C23H27FN2O3
• 平均质量: 398.4704832
• 单一同位素质量: 398.20057095
• SMILES: N1(C(=O)CCC(C(=O)N(Cc2ccccc2)CCO)C1)CCc1cc(F)ccc1
• Canonical SMILES: OCCN(C(=O)C1CCC(=O)N(C1)CCc1cccc(c1)F)Cc1ccccc1
• InChI: InChI=1S/C23H27FN2O3/c24-21-8-4-7-18(15-21)11-12-25-17-20(9-10-22(25)28)23(29)26(13-14-27)16-19-5-2-1-3-6-19/h1-8,15,20,27H,9-14,16-17H2
• InChIKey: XLJYYYWUCLSELI-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-benzyl-1-[2-(3-fluorophenyl)ethyl]-N-(2-hydroxyethyl)-6-oxopiperidine-3-carboxamide
• IUPAC传统名: N-benzyl-1-[2-(3-fluorophenyl)ethyl]-N-(2-hydroxyethyl)-6-oxopiperidine-3-carboxamide
• 别名: N-benzyl-1-[2-(3-fluorophenyl)ethyl]-N-(2-hydroxyethyl)-6-oxo-3-piperidinecarboxamide

理论计算性质

JChem

• Acid pKa: 15.573557
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 2.297904
• LogD (pH = 7.4): 2.2979043
• Log P: 2.2979043
• 摩尔折射率: 109.946 cm^3
• 极化性: 42.148464 Å^3
• 极化表面积: 60.85 Å^2
• 可自由旋转的化学键: 8
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 3
• 质子供体: 1
• Log P: 2.88
• LOG S: -3.33
• 极化表面积: 60.85 Å^2
• 可自由旋转的化学键: 8