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

• ChemBase编号: 383192
• 分子式: C19H27FN2O3
• 平均质量: 350.4276832
• 单一同位素质量: 350.20057095
• SMILES: N1(C(=O)CCC(C(=O)NCC(CO)(C)C)C1)CCc1cc(F)ccc1
• Canonical SMILES: OCC(CNC(=O)C1CCC(=O)N(C1)CCc1cccc(c1)F)(C)C
• InChI: InChI=1S/C19H27FN2O3/c1-19(2,13-23)12-21-18(25)15-6-7-17(24)22(11-15)9-8-14-4-3-5-16(20)10-14/h3-5,10,15,23H,6-9,11-13H2,1-2H3,(H,21,25)
• InChIKey: FPPKSFQPBFUVGV-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 14.774453
• 质子受体: 3
• 质子供体: 2
• LogD (pH = 5.5): 1.3813896
• LogD (pH = 7.4): 1.38139
• Log P: 1.38139
• 摩尔折射率: 94.0614 cm^3
• 极化性: 36.267673 Å^3
• 极化表面积: 69.64 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: 2
• Log P: 1.77
• LOG S: -2.91
• 极化表面积: 69.64 Å^2
• 可自由旋转的化学键: 7