1-[2-(3-fluorophenyl)ethyl]-6-oxo-N-(propan-2-yl)piperidine-3-carboxamide

• ChemBase编号: 339297
• 分子式: C17H23FN2O2
• 平均质量: 306.3751232
• 单一同位素质量: 306.17435621
• SMILES: N1(C(=O)CCC(C(=O)NC(C)C)C1)CCc1cc(F)ccc1
• Canonical SMILES: CC(NC(=O)C1CCC(=O)N(C1)CCc1cccc(c1)F)C
• InChI: InChI=1S/C17H23FN2O2/c1-12(2)19-17(22)14-6-7-16(21)20(11-14)9-8-13-4-3-5-15(18)10-13/h3-5,10,12,14H,6-9,11H2,1-2H3,(H,19,22)
• InChIKey: IUHGFXGGLHDNGF-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-[2-(3-fluorophenyl)ethyl]-6-oxo-N-(propan-2-yl)piperidine-3-carboxamide
• IUPAC传统名: 1-[2-(3-fluorophenyl)ethyl]-N-isopropyl-6-oxopiperidine-3-carboxamide
• 别名: 1-[2-(3-fluorophenyl)ethyl]-N-isopropyl-6-oxo-3-piperidinecarboxamide

理论计算性质

JChem

• Acid pKa: 14.953484
• 质子受体: 2
• 质子供体: 1
• LogD (pH = 5.5): 1.8132399
• LogD (pH = 7.4): 1.81324
• Log P: 1.81324
• 摩尔折射率: 83.3118 cm^3
• 极化性: 31.948826 Å^3
• 极化表面积: 49.41 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: 1
• Log P: 1.87
• LOG S: -3.14
• 极化表面积: 49.41 Å^2
• 可自由旋转的化学键: 4