N-[4-fluoro-3-(2-methylpropanamido)phenyl]-2-(2-methoxyethyl)piperidine-1-carboxamide

• ChemBase编号: 783620
• 分子式: C19H28FN3O3
• 平均质量: 365.4423232
• 单一同位素质量: 365.21146999
• SMILES: C(=O)(N1C(CCOC)CCCC1)Nc1cc(NC(=O)C(C)C)c(cc1)F
• Canonical SMILES: COCCC1CCCCN1C(=O)Nc1ccc(c(c1)NC(=O)C(C)C)F
• InChI: InChI=1S/C19H28FN3O3/c1-13(2)18(24)22-17-12-14(7-8-16(17)20)21-19(25)23-10-5-4-6-15(23)9-11-26-3/h7-8,12-13,15H,4-6,9-11H2,1-3H3,(H,21,25)(H,22,24)
• InChIKey: IHGCSBXXMUXBAQ-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-[4-fluoro-3-(2-methylpropanamido)phenyl]-2-(2-methoxyethyl)piperidine-1-carboxamide
• IUPAC传统名: N-[4-fluoro-3-(2-methylpropanamido)phenyl]-2-(2-methoxyethyl)piperidine-1-carboxamide
• 别名: N-[4-fluoro-3-(isobutyrylamino)phenyl]-2-(2-methoxyethyl)piperidine-1-carboxamide

理论计算性质

JChem

• Acid pKa: 11.744725
• 质子受体: 3
• 质子供体: 2
• LogD (pH = 5.5): 2.8718145
• LogD (pH = 7.4): 2.871796
• Log P: 2.8718147
• 摩尔折射率: 101.393 cm^3
• 极化性: 37.466896 Å^3
• 极化表面积: 70.67 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: 2.08
• LOG S: -3.64
• 极化表面积: 70.67 Å^2
• 可自由旋转的化学键: 6