3-(2-methylphenoxymethyl)-1-(3,3,3-trifluoropropyl)piperidine

• ChemBase编号: 426909
• 分子式: C16H22F3NO
• 平均质量: 301.3471896
• 单一同位素质量: 301.16534899
• SMILES: C(CCN1CC(COc2c(C)cccc2)CCC1)(F)(F)F
• Canonical SMILES: Cc1ccccc1OCC1CCCN(C1)CCC(F)(F)F
• InChI: InChI=1S/C16H22F3NO/c1-13-5-2-3-7-15(13)21-12-14-6-4-9-20(11-14)10-8-16(17,18)19/h2-3,5,7,14H,4,6,8-12H2,1H3
• InChIKey: AFVICMCKOOMKEF-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 3-(2-methylphenoxymethyl)-1-(3,3,3-trifluoropropyl)piperidine
• IUPAC传统名: 3-(2-methylphenoxymethyl)-1-(3,3,3-trifluoropropyl)piperidine
• 别名: 3-[(2-methylphenoxy)methyl]-1-(3,3,3-trifluoropropyl)piperidine

理论计算性质

JChem

• 质子受体: 2
• 质子供体: 0
• LogD (pH = 5.5): 1.064249
• LogD (pH = 7.4): 2.8559427
• Log P: 3.7921999
• 摩尔折射率: 77.6346 cm^3
• 极化性: 29.310507 Å^3
• 极化表面积: 12.47 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: 2
• 质子供体: 0
• Log P: 4.49
• LOG S: -4.22
• 极化表面积: 12.47 Å^2
• 可自由旋转的化学键: 5