1-(dimethylamino)-3-(4-{[methyl({[2-(trifluoromethyl)phenyl]methyl})amino]methyl}phenoxy)propan-2-ol

• ChemBase编号: 793007
• 分子式: C21H27F3N2O2
• 平均质量: 396.4464896
• 单一同位素质量: 396.20246277
• SMILES: C(c1c(CN(Cc2ccc(OCC(CN(C)C)O)cc2)C)cccc1)(F)(F)F
• Canonical SMILES: CN(Cc1ccccc1C(F)(F)F)Cc1ccc(cc1)OCC(CN(C)C)O
• InChI: InChI=1S/C21H27F3N2O2/c1-25(2)14-18(27)15-28-19-10-8-16(9-11-19)12-26(3)13-17-6-4-5-7-20(17)21(22,23)24/h4-11,18,27H,12-15H2,1-3H3
• InChIKey: NKOBIKYJICSBCM-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-(dimethylamino)-3-(4-{[methyl({[2-(trifluoromethyl)phenyl]methyl})amino]methyl}phenoxy)propan-2-ol
• IUPAC传统名: 1-(dimethylamino)-3-(4-{[methyl({[2-(trifluoromethyl)phenyl]methyl})amino]methyl}phenoxy)propan-2-ol
• 别名: 1-(dimethylamino)-3-[4-({methyl[2-(trifluoromethyl)benzyl]amino}methyl)phenoxy]-2-propanol

理论计算性质

JChem

• Acid pKa: 14.08027
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): -1.9867193
• LogD (pH = 7.4): 1.4915949
• Log P: 3.7476025
• 摩尔折射率: 105.6318 cm^3
• 极化性: 39.94928 Å^3
• 极化表面积: 35.94 Å^2
• 可自由旋转的化学键: 10
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 1
• Log P: 3.82
• LOG S: -2.63
• 极化表面积: 35.94 Å^2
• 可自由旋转的化学键: 8