1-{2-[methyl({[2-(trifluoromethyl)phenyl]methyl})amino]ethyl}cyclopentan-1-ol

• ChemBase编号: 565153
• 分子式: C16H22F3NO
• 平均质量: 301.3471896
• 单一同位素质量: 301.16534899
• SMILES: C(c1c(CN(CCC2(O)CCCC2)C)cccc1)(F)(F)F
• Canonical SMILES: CN(Cc1ccccc1C(F)(F)F)CCC1(O)CCCC1
• InChI: InChI=1S/C16H22F3NO/c1-20(11-10-15(21)8-4-5-9-15)12-13-6-2-3-7-14(13)16(17,18)19/h2-3,6-7,21H,4-5,8-12H2,1H3
• InChIKey: RTNKULAYVOLHCN-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-{2-[methyl({[2-(trifluoromethyl)phenyl]methyl})amino]ethyl}cyclopentan-1-ol
• IUPAC传统名: 1-{2-[methyl({[2-(trifluoromethyl)phenyl]methyl})amino]ethyl}cyclopentan-1-ol
• 别名: 1-(2-{methyl[2-(trifluoromethyl)benzyl]amino}ethyl)cyclopentanol

理论计算性质

JChem

• Acid pKa: 14.741708
• 质子受体: 2
• 质子供体: 1
• LogD (pH = 5.5): 0.4261994
• LogD (pH = 7.4): 2.1359696
• Log P: 3.4408193
• 摩尔折射率: 78.0349 cm^3
• 极化性: 29.309336 Å^3
• 极化表面积: 23.47 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: 1
• Log P: 3.41
• LOG S: -3.3
• 极化表面积: 23.47 Å^2
• 可自由旋转的化学键: 6