4-(3-{2-[3-(trifluoromethyl)phenyl]ethyl}piperidin-1-yl)butan-1-ol

• ChemBase编号: 474176
• 分子式: C18H26F3NO
• 平均质量: 329.4003496
• 单一同位素质量: 329.19664912
• SMILES: C(c1cc(CCC2CN(CCC2)CCCCO)ccc1)(F)(F)F
• Canonical SMILES: OCCCCN1CCCC(C1)CCc1cccc(c1)C(F)(F)F
• InChI: InChI=1S/C18H26F3NO/c19-18(20,21)17-7-3-5-15(13-17)8-9-16-6-4-11-22(14-16)10-1-2-12-23/h3,5,7,13,16,23H,1-2,4,6,8-12,14H2
• InChIKey: HCEQBEBRLLOVDD-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 4-(3-{2-[3-(trifluoromethyl)phenyl]ethyl}piperidin-1-yl)butan-1-ol
• IUPAC传统名: 4-(3-{2-[3-(trifluoromethyl)phenyl]ethyl}piperidin-1-yl)butan-1-ol
• 别名: 4-(3-{2-[3-(trifluoromethyl)phenyl]ethyl}-1-piperidinyl)-1-butanol

理论计算性质

JChem

• Acid pKa: 15.972566
• 质子受体: 2
• 质子供体: 1
• LogD (pH = 5.5): 0.7473771
• LogD (pH = 7.4): 1.7618139
• Log P: 4.1935186
• 摩尔折射率: 87.6747 cm^3
• 极化性: 32.89347 Å^3
• 极化表面积: 23.47 Å^2
• 可自由旋转的化学键: 8
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 2
• 质子供体: 1
• Log P: 4.26
• LOG S: -4.23
• 极化表面积: 23.47 Å^2
• 可自由旋转的化学键: 8