(1-{[2-fluoro-5-(trifluoromethyl)phenyl]methyl}-3-(2-methoxyethyl)piperidin-3-yl)methanol

• ChemBase编号: 495814
• 分子式: C17H23F4NO2
• 平均质量: 349.3636328
• 单一同位素质量: 349.16649186
• SMILES: C(c1cc(CN2CC(CO)(CCC2)CCOC)c(cc1)F)(F)(F)F
• Canonical SMILES: COCCC1(CO)CCCN(C1)Cc1cc(ccc1F)C(F)(F)F
• InChI: InChI=1S/C17H23F4NO2/c1-24-8-6-16(12-23)5-2-7-22(11-16)10-13-9-14(17(19,20)21)3-4-15(13)18/h3-4,9,23H,2,5-8,10-12H2,1H3
• InChIKey: JAMCUOBQNHMGIB-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: (1-{[2-fluoro-5-(trifluoromethyl)phenyl]methyl}-3-(2-methoxyethyl)piperidin-3-yl)methanol
• IUPAC传统名: (1-{[2-fluoro-5-(trifluoromethyl)phenyl]methyl}-3-(2-methoxyethyl)piperidin-3-yl)methanol
• 别名: [1-[2-fluoro-5-(trifluoromethyl)benzyl]-3-(2-methoxyethyl)-3-piperidinyl]methanol

理论计算性质

JChem

• Acid pKa: 15.067295
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 1.3364193
• LogD (pH = 7.4): 2.7368162
• Log P: 2.8987782
• 摩尔折射率: 84.8581 cm^3
• 极化性: 31.669533 Å^3
• 极化表面积: 32.7 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: 2.32
• LOG S: -2.72
• 极化表面积: 32.7 Å^2
• 可自由旋转的化学键: 7