(1S,2R)-2-({[2-(difluoromethoxy)phenyl]methyl}(methyl)amino)cyclohexan-1-ol

• ChemBase编号: 701647
• 分子式: C15H21F2NO2
• 平均质量: 285.3295464
• 单一同位素质量: 285.15403536
• SMILES: N(Cc1c(OC(F)F)cccc1)([C@H]1[C@@H](O)CCCC1)C
• Canonical SMILES: FC(Oc1ccccc1CN([C@@H]1CCCC[C@@H]1O)C)F
• InChI: InChI=1S/C15H21F2NO2/c1-18(12-7-3-4-8-13(12)19)10-11-6-2-5-9-14(11)20-15(16)17/h2,5-6,9,12-13,15,19H,3-4,7-8,10H2,1H3/t12-,13+/m1/s1
• InChIKey: ZEKXAVXBJRAYEW-OLZOCXBDSA-N

名称和登记号

名称

• IUPAC标准名: (1S,2R)-2-({[2-(difluoromethoxy)phenyl]methyl}(methyl)amino)cyclohexan-1-ol
• IUPAC传统名: (1S,2R)-2-({[2-(difluoromethoxy)phenyl]methyl}(methyl)amino)cyclohexan-1-ol
• 别名: (1S*,2R*)-2-[[2-(difluoromethoxy)benzyl](methyl)amino]cyclohexanol

理论计算性质

JChem

• Acid pKa: 14.596618
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 0.37840402
• LogD (pH = 7.4): 2.0819018
• Log P: 3.4080966
• 摩尔折射率: 73.4485 cm^3
• 极化性: 28.431015 Å^3
• 极化表面积: 32.7 Å^2
• 可自由旋转的化学键: 5
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 3
• 质子供体: 1
• Log P: 2.62
• LOG S: -2.51
• 极化表面积: 32.7 Å^2
• 可自由旋转的化学键: 5