1-[2-(3-fluorophenyl)ethyl]-N-(2-methylprop-2-en-1-yl)-6-oxopiperidine-3-carboxamide

• ChemBase编号: 605878
• 分子式: C18H23FN2O2
• 平均质量: 318.3858232
• 单一同位素质量: 318.17435621
• SMILES: N1(C(=O)CCC(C(=O)NCC(=C)C)C1)CCc1cc(F)ccc1
• Canonical SMILES: CC(=C)CNC(=O)C1CCC(=O)N(C1)CCc1cccc(c1)F
• InChI: InChI=1S/C18H23FN2O2/c1-13(2)11-20-18(23)15-6-7-17(22)21(12-15)9-8-14-4-3-5-16(19)10-14/h3-5,10,15H,1,6-9,11-12H2,2H3,(H,20,23)
• InChIKey: WFHTWJXPRYOEJR-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-[2-(3-fluorophenyl)ethyl]-N-(2-methylprop-2-en-1-yl)-6-oxopiperidine-3-carboxamide
• IUPAC传统名: 1-[2-(3-fluorophenyl)ethyl]-N-(2-methylprop-2-en-1-yl)-6-oxopiperidine-3-carboxamide
• 别名: 1-[2-(3-fluorophenyl)ethyl]-N-(2-methyl-2-propen-1-yl)-6-oxo-3-piperidinecarboxamide

理论计算性质

JChem

• Acid pKa: 14.922943
• 质子受体: 2
• 质子供体: 1
• LogD (pH = 5.5): 2.014468
• LogD (pH = 7.4): 2.0144682
• Log P: 2.0144682
• 摩尔折射率: 87.5891 cm^3
• 极化性: 33.538994 Å^3
• 极化表面积: 49.41 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: 2
• 质子供体: 1
• Log P: 2.2
• LOG S: -3.52
• 极化表面积: 49.41 Å^2
• 可自由旋转的化学键: 6