N-[(2-fluorophenyl)methyl]-N-(2-methoxyethyl)-2-(2-oxopiperidin-1-yl)acetamide

• ChemBase编号: 437588
• 分子式: C17H23FN2O3
• 平均质量: 322.3745232
• 单一同位素质量: 322.16927083
• SMILES: N1(C(=O)CCCC1)CC(=O)N(Cc1c(F)cccc1)CCOC
• Canonical SMILES: COCCN(C(=O)CN1CCCCC1=O)Cc1ccccc1F
• InChI: InChI=1S/C17H23FN2O3/c1-23-11-10-20(12-14-6-2-3-7-15(14)18)17(22)13-19-9-5-4-8-16(19)21/h2-3,6-7H,4-5,8-13H2,1H3
• InChIKey: UHIRJEIQHSJCIO-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-[(2-fluorophenyl)methyl]-N-(2-methoxyethyl)-2-(2-oxopiperidin-1-yl)acetamide
• IUPAC传统名: N-[(2-fluorophenyl)methyl]-N-(2-methoxyethyl)-2-(2-oxopiperidin-1-yl)acetamide
• 别名: N-(2-fluorobenzyl)-N-(2-methoxyethyl)-2-(2-oxopiperidin-1-yl)acetamide

理论计算性质

JChem

• Acid pKa: 19.407852
• 质子受体: 3
• 质子供体: 0
• LogD (pH = 5.5): 1.0272278
• LogD (pH = 7.4): 1.0272278
• Log P: 1.0272278
• 摩尔折射率: 85.3283 cm^3
• 极化性: 32.670975 Å^3
• 极化表面积: 49.85 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: 3
• 质子供体: 0
• Log P: 1.58
• LOG S: -2.9
• 极化表面积: 49.85 Å^2
• 可自由旋转的化学键: 7