1-[(2-fluorophenyl)methyl]-N-(3-hydroxy-2,2-dimethylpropyl)-6-oxopiperidine-3-carboxamide

• ChemBase编号: 827258
• 分子式: C18H25FN2O3
• 平均质量: 336.4011032
• 单一同位素质量: 336.18492089
• SMILES: N1(C(=O)CCC(C(=O)NCC(CO)(C)C)C1)Cc1c(F)cccc1
• Canonical SMILES: OCC(CNC(=O)C1CCC(=O)N(C1)Cc1ccccc1F)(C)C
• InChI: InChI=1S/C18H25FN2O3/c1-18(2,12-22)11-20-17(24)14-7-8-16(23)21(10-14)9-13-5-3-4-6-15(13)19/h3-6,14,22H,7-12H2,1-2H3,(H,20,24)
• InChIKey: NJMLRPYKLZQZAQ-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 14.760646
• 质子受体: 3
• 质子供体: 2
• LogD (pH = 5.5): 1.0927284
• LogD (pH = 7.4): 1.0927287
• Log P: 1.0927287
• 摩尔折射率: 89.3064 cm^3
• 极化性: 34.432747 Å^3
• 极化表面积: 69.64 Å^2
• 可自由旋转的化学键: 6
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 3
• 质子供体: 2
• Log P: 1.39
• LOG S: -2.48
• 极化表面积: 69.64 Å^2
• 可自由旋转的化学键: 6