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

• ChemBase编号: 605192
• 分子式: C18H24F3NO3
• 平均质量: 359.3832696
• 单一同位素质量: 359.17082829
• SMILES: N1(C(=O)Cc2cc(C(F)(F)F)ccc2)CC(CO)(CCC1)CCOC
• Canonical SMILES: COCCC1(CO)CCCN(C1)C(=O)Cc1cccc(c1)C(F)(F)F
• InChI: InChI=1S/C18H24F3NO3/c1-25-9-7-17(13-23)6-3-8-22(12-17)16(24)11-14-4-2-5-15(10-14)18(19,20)21/h2,4-5,10,23H,3,6-9,11-13H2,1H3
• InChIKey: DWAJWCMGSDVOJS-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 15.066491
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 2.092837
• LogD (pH = 7.4): 2.0928373
• Log P: 2.0928373
• 摩尔折射率: 89.0222 cm^3
• 极化性: 33.48481 Å^3
• 极化表面积: 49.77 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: 3
• 质子供体: 1
• Log P: 1.84
• LOG S: -3.39
• 极化表面积: 49.77 Å^2
• 可自由旋转的化学键: 7