1-[(2-fluorophenyl)methyl]-N-[2-(2-hydroxyethoxy)ethyl]-6-oxopiperidine-3-carboxamide

• ChemBase编号: 667836
• 分子式: C17H23FN2O4
• 平均质量: 338.3739232
• 单一同位素质量: 338.16418545
• SMILES: N1(C(=O)CCC(C1)C(=O)NCCOCCO)Cc1c(F)cccc1
• Canonical SMILES: OCCOCCNC(=O)C1CCC(=O)N(C1)Cc1ccccc1F
• InChI: InChI=1S/C17H23FN2O4/c18-15-4-2-1-3-13(15)11-20-12-14(5-6-16(20)22)17(23)19-7-9-24-10-8-21/h1-4,14,21H,5-12H2,(H,19,23)
• InChIKey: OUORCNHCUYZZBV-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 14.6502905
• 质子受体: 4
• 质子供体: 2
• LogD (pH = 5.5): 0.014118288
• LogD (pH = 7.4): 0.014118367
• Log P: 0.014118391
• 摩尔折射率: 86.7252 cm^3
• 极化性: 33.33595 Å^3
• 极化表面积: 78.87 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: 4
• 质子供体: 2
• Log P: -0.25
• LOG S: -2.76
• 极化表面积: 78.87 Å^2
• 可自由旋转的化学键: 8