2-(methoxymethyl)-N-[3-(trifluoromethyl)phenyl]piperidine-1-carboxamide

• ChemBase编号: 587934
• 分子式: C15H19F3N2O2
• 平均质量: 316.3187696
• 单一同位素质量: 316.13986252
• SMILES: C(=O)(N1C(COC)CCCC1)Nc1cc(C(F)(F)F)ccc1
• Canonical SMILES: COCC1CCCCN1C(=O)Nc1cccc(c1)C(F)(F)F
• InChI: InChI=1S/C15H19F3N2O2/c1-22-10-13-7-2-3-8-20(13)14(21)19-12-6-4-5-11(9-12)15(16,17)18/h4-6,9,13H,2-3,7-8,10H2,1H3,(H,19,21)
• InChIKey: KBBWQSLWIWYUCN-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-(methoxymethyl)-N-[3-(trifluoromethyl)phenyl]piperidine-1-carboxamide
• IUPAC传统名: 2-(methoxymethyl)-N-[3-(trifluoromethyl)phenyl]piperidine-1-carboxamide
• 别名: 2-(methoxymethyl)-N-[3-(trifluoromethyl)phenyl]piperidine-1-carboxamide

理论计算性质

JChem

• Acid pKa: 13.135409
• 质子受体: 2
• 质子供体: 1
• LogD (pH = 5.5): 3.065769
• LogD (pH = 7.4): 3.0657682
• Log P: 3.065769
• 摩尔折射率: 78.2205 cm^3
• 极化性: 28.504246 Å^3
• 极化表面积: 41.57 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: 2.89
• LOG S: -3.98
• 极化表面积: 41.57 Å^2
• 可自由旋转的化学键: 4