1-[3-(3-methoxypropyl)piperidin-1-yl]-2-[3-(trifluoromethyl)phenyl]ethan-1-one

• ChemBase编号: 388691
• 分子式: C18H24F3NO2
• 平均质量: 343.3838696
• 单一同位素质量: 343.17591367
• SMILES: N1(C(=O)Cc2cc(C(F)(F)F)ccc2)CC(CCC1)CCCOC
• Canonical SMILES: COCCCC1CCCN(C1)C(=O)Cc1cccc(c1)C(F)(F)F
• InChI: InChI=1S/C18H24F3NO2/c1-24-10-4-7-14-6-3-9-22(13-14)17(23)12-15-5-2-8-16(11-15)18(19,20)21/h2,5,8,11,14H,3-4,6-7,9-10,12-13H2,1H3
• InChIKey: KJKFECHTIUOMGJ-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-[3-(3-methoxypropyl)piperidin-1-yl]-2-[3-(trifluoromethyl)phenyl]ethan-1-one
• IUPAC传统名: 1-[3-(3-methoxypropyl)piperidin-1-yl]-2-[3-(trifluoromethyl)phenyl]ethanone
• 别名: 3-(3-methoxypropyl)-1-{[3-(trifluoromethyl)phenyl]acetyl}piperidine

理论计算性质

JChem

• 质子受体: 2
• 质子供体: 0
• LogD (pH = 5.5): 3.4401762
• LogD (pH = 7.4): 3.4401762
• Log P: 3.4401762
• 摩尔折射率: 87.4504 cm^3
• 极化性: 32.799725 Å^3
• 极化表面积: 29.54 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: 3.2
• LOG S: -4.44
• 极化表面积: 29.54 Å^2
• 可自由旋转的化学键: 7