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

• ChemBase编号: 579872
• 分子式: C17H23FN2O4
• 平均质量: 338.3739232
• 单一同位素质量: 338.16418545
• SMILES: N1(C(=O)CCC(C(=O)N(CCO)CCO)C1)Cc1c(F)cccc1
• Canonical SMILES: OCCN(C(=O)C1CCC(=O)N(C1)Cc1ccccc1F)CCO
• InChI: InChI=1S/C17H23FN2O4/c18-15-4-2-1-3-13(15)11-20-12-14(5-6-16(20)23)17(24)19(7-9-21)8-10-22/h1-4,14,21-22H,5-12H2
• InChIKey: RYTNWCJOYXTLNA-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 15.27308
• 质子受体: 4
• 质子供体: 2
• LogD (pH = 5.5): -0.4053324
• LogD (pH = 7.4): -0.40533206
• Log P: -0.40533206
• 摩尔折射率: 86.8707 cm^3
• 极化性: 33.267128 Å^3
• 极化表面积: 81.08 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: 4
• 质子供体: 2
• Log P: -0.01
• LOG S: -2.97
• 极化表面积: 81.08 Å^2
• 可自由旋转的化学键: 7