2-(2-acetamidoethyl)-N-[(2-fluorophenyl)methyl]piperidine-1-carboxamide

• ChemBase编号: 375575
• 分子式: C17H24FN3O2
• 平均质量: 321.3897632
• 单一同位素质量: 321.18525524
• SMILES: C(=O)(N1C(CCNC(=O)C)CCCC1)NCc1c(F)cccc1
• Canonical SMILES: CC(=O)NCCC1CCCCN1C(=O)NCc1ccccc1F
• InChI: InChI=1S/C17H24FN3O2/c1-13(22)19-10-9-15-7-4-5-11-21(15)17(23)20-12-14-6-2-3-8-16(14)18/h2-3,6,8,15H,4-5,7,9-12H2,1H3,(H,19,22)(H,20,23)
• InChIKey: DGNIDQPPMKEJES-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-(2-acetamidoethyl)-N-[(2-fluorophenyl)methyl]piperidine-1-carboxamide
• IUPAC传统名: 2-(2-acetamidoethyl)-N-[(2-fluorophenyl)methyl]piperidine-1-carboxamide
• 别名: 2-[2-(acetylamino)ethyl]-N-(2-fluorobenzyl)-1-piperidinecarboxamide

理论计算性质

JChem

• Acid pKa: 14.470899
• 质子受体: 2
• 质子供体: 2
• LogD (pH = 5.5): 1.1663249
• LogD (pH = 7.4): 1.1663251
• Log P: 1.1663251
• 摩尔折射率: 86.7329 cm^3
• 极化性: 33.09776 Å^3
• 极化表面积: 61.44 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: 2
• 质子供体: 2
• Log P: 1.29
• LOG S: -2.65
• 极化表面积: 61.44 Å^2
• 可自由旋转的化学键: 5