N-(5-fluoro-2-methylphenyl)-2-[2-(2-oxopyrrolidin-1-yl)ethyl]piperidine-1-carboxamide

• ChemBase编号: 743984
• 分子式: C19H26FN3O2
• 平均质量: 347.4270432
• 单一同位素质量: 347.20090531
• SMILES: C(=O)(N1C(CCN2C(=O)CCC2)CCCC1)Nc1cc(ccc1C)F
• Canonical SMILES: Fc1ccc(c(c1)NC(=O)N1CCCCC1CCN1CCCC1=O)C
• InChI: InChI=1S/C19H26FN3O2/c1-14-7-8-15(20)13-17(14)21-19(25)23-11-3-2-5-16(23)9-12-22-10-4-6-18(22)24/h7-8,13,16H,2-6,9-12H2,1H3,(H,21,25)
• InChIKey: IYYIQDMEUFDSQG-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-(5-fluoro-2-methylphenyl)-2-[2-(2-oxopyrrolidin-1-yl)ethyl]piperidine-1-carboxamide
• IUPAC传统名: N-(5-fluoro-2-methylphenyl)-2-[2-(2-oxopyrrolidin-1-yl)ethyl]piperidine-1-carboxamide
• 别名: N-(5-fluoro-2-methylphenyl)-2-[2-(2-oxo-1-pyrrolidinyl)ethyl]-1-piperidinecarboxamide

理论计算性质

JChem

• Acid pKa: 12.9638405
• 质子受体: 2
• 质子供体: 1
• LogD (pH = 5.5): 2.4235208
• LogD (pH = 7.4): 2.4235198
• Log P: 2.4235208
• 摩尔折射率: 96.5119 cm^3
• 极化性: 35.96403 Å^3
• 极化表面积: 52.65 Å^2
• 可自由旋转的化学键: 4
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 2
• 质子供体: 1
• Log P: 2.4
• LOG S: -3.78
• 极化表面积: 52.65 Å^2
• 可自由旋转的化学键: 4