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

• ChemBase编号: 564649
• 分子式: C15H19FN2O3
• 平均质量: 294.3213632
• 单一同位素质量: 294.1379707
• SMILES: N1(C(=O)CCC(C1)C(=O)NCCO)Cc1c(F)cccc1
• Canonical SMILES: OCCNC(=O)C1CCC(=O)N(C1)Cc1ccccc1F
• InChI: InChI=1S/C15H19FN2O3/c16-13-4-2-1-3-11(13)9-18-10-12(5-6-14(18)20)15(21)17-7-8-19/h1-4,12,19H,5-10H2,(H,17,21)
• InChIKey: SWZSPMGSPLQTPB-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 14.707169
• 质子受体: 3
• 质子供体: 2
• LogD (pH = 5.5): 0.061093796
• LogD (pH = 7.4): 0.061093878
• Log P: 0.0610939
• 摩尔折射率: 75.6817 cm^3
• 极化性: 28.943132 Å^3
• 极化表面积: 69.64 Å^2
• 可自由旋转的化学键: 5
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 3
• 质子供体: 2
• Log P: 0.33
• LOG S: -1.85
• 极化表面积: 69.64 Å^2
• 可自由旋转的化学键: 5