4-phenyl-2-[({[3-(trifluoromethyl)phenyl]methyl}amino)methyl]phenol

• ChemBase编号: 314417
• 分子式: C21H18F3NO
• 平均质量: 357.3689296
• 单一同位素质量: 357.13404886
• SMILES: C(c1cc(CNCc2cc(ccc2O)c2ccccc2)ccc1)(F)(F)F
• Canonical SMILES: Oc1ccc(cc1CNCc1cccc(c1)C(F)(F)F)c1ccccc1
• InChI: InChI=1S/C21H18F3NO/c22-21(23,24)19-8-4-5-15(11-19)13-25-14-18-12-17(9-10-20(18)26)16-6-2-1-3-7-16/h1-12,25-26H,13-14H2
• InChIKey: MPCHGIPFXZNJQM-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 4-phenyl-2-[({[3-(trifluoromethyl)phenyl]methyl}amino)methyl]phenol
• IUPAC传统名: 4-phenyl-2-[({[3-(trifluoromethyl)phenyl]methyl}amino)methyl]phenol
• 别名: 3-({[3-(trifluoromethyl)benzyl]amino}methyl)-4-biphenylol

理论计算性质

JChem

• Acid pKa: 8.195794
• 质子受体: 2
• 质子供体: 2
• LogD (pH = 5.5): 2.3927045
• LogD (pH = 7.4): 3.7255716
• Log P: 4.463692
• 摩尔折射率: 97.0094 cm^3
• 极化性: 37.553787 Å^3
• 极化表面积: 32.26 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: 2
• Log P: 4.77
• LOG S: -5.36
• 极化表面积: 32.26 Å^2
• 可自由旋转的化学键: 5