1-{[2-fluoro-4-(trifluoromethyl)phenyl]methyl}-2-(3-methoxypropyl)piperidine

• ChemBase编号: 752799
• 分子式: C17H23F4NO
• 平均质量: 333.3642328
• 单一同位素质量: 333.17157724
• SMILES: C(c1cc(c(CN2C(CCCOC)CCCC2)cc1)F)(F)(F)F
• Canonical SMILES: COCCCC1CCCCN1Cc1ccc(cc1F)C(F)(F)F
• InChI: InChI=1S/C17H23F4NO/c1-23-10-4-6-15-5-2-3-9-22(15)12-13-7-8-14(11-16(13)18)17(19,20)21/h7-8,11,15H,2-6,9-10,12H2,1H3
• InChIKey: WQSZYPXIIBQCEI-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-{[2-fluoro-4-(trifluoromethyl)phenyl]methyl}-2-(3-methoxypropyl)piperidine
• IUPAC传统名: 1-{[2-fluoro-4-(trifluoromethyl)phenyl]methyl}-2-(3-methoxypropyl)piperidine
• 别名: 1-[2-fluoro-4-(trifluoromethyl)benzyl]-2-(3-methoxypropyl)piperidine

理论计算性质

JChem

• 质子受体: 2
• 质子供体: 0
• LogD (pH = 5.5): 1.4715755
• LogD (pH = 7.4): 3.2163713
• Log P: 4.3756733
• 摩尔折射率: 83.1565 cm^3
• 极化性: 30.975887 Å^3
• 极化表面积: 12.47 Å^2
• 可自由旋转的化学键: 7
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 2
• 质子供体: 0
• Log P: 3.57
• LOG S: -3.67
• 极化表面积: 12.47 Å^2
• 可自由旋转的化学键: 7