2-(methoxymethyl)-1-{[2-(trifluoromethyl)phenyl]methyl}piperidine

• ChemBase编号: 346215
• 分子式: C15H20F3NO
• 平均质量: 287.3206096
• 单一同位素质量: 287.14969893
• SMILES: C(c1c(CN2C(COC)CCCC2)cccc1)(F)(F)F
• Canonical SMILES: COCC1CCCCN1Cc1ccccc1C(F)(F)F
• InChI: InChI=1S/C15H20F3NO/c1-20-11-13-7-4-5-9-19(13)10-12-6-2-3-8-14(12)15(16,17)18/h2-3,6,8,13H,4-5,7,9-11H2,1H3
• InChIKey: HJHSVVSVRROGCZ-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-(methoxymethyl)-1-{[2-(trifluoromethyl)phenyl]methyl}piperidine
• IUPAC传统名: 2-(methoxymethyl)-1-{[2-(trifluoromethyl)phenyl]methyl}piperidine
• 别名: 2-(methoxymethyl)-1-[2-(trifluoromethyl)benzyl]piperidine

理论计算性质

JChem

• 质子受体: 2
• 质子供体: 0
• LogD (pH = 5.5): 1.1985943
• LogD (pH = 7.4): 2.961554
• Log P: 3.6556487
• 摩尔折射率: 73.4301 cm^3
• 极化性: 27.553581 Å^3
• 极化表面积: 12.47 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: 0
• Log P: 2.98
• LOG S: -2.83
• 极化表面积: 12.47 Å^2
• 可自由旋转的化学键: 5