2-methyl-4-(4-{[2-(trifluoromethyl)morpholin-4-yl]methyl}phenyl)butan-2-ol

• ChemBase编号: 586355
• 分子式: C17H24F3NO2
• 平均质量: 331.3731696
• 单一同位素质量: 331.17591367
• SMILES: C(C1CN(Cc2ccc(CCC(O)(C)C)cc2)CCO1)(F)(F)F
• Canonical SMILES: CC(CCc1ccc(cc1)CN1CCOC(C1)C(F)(F)F)(O)C
• InChI: InChI=1S/C17H24F3NO2/c1-16(2,22)8-7-13-3-5-14(6-4-13)11-21-9-10-23-15(12-21)17(18,19)20/h3-6,15,22H,7-12H2,1-2H3
• InChIKey: PBRAMOIECBZVIT-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-methyl-4-(4-{[2-(trifluoromethyl)morpholin-4-yl]methyl}phenyl)butan-2-ol
• IUPAC传统名: 2-methyl-4-(4-{[2-(trifluoromethyl)morpholin-4-yl]methyl}phenyl)butan-2-ol
• 别名: 2-methyl-4-(4-{[2-(trifluoromethyl)-4-morpholinyl]methyl}phenyl)-2-butanol

理论计算性质

JChem

• Acid pKa: 15.385124
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 2.7328959
• LogD (pH = 7.4): 3.3559387
• Log P: 3.3740373
• 摩尔折射率: 84.0244 cm^3
• 极化性: 31.821663 Å^3
• 极化表面积: 32.7 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: 3
• 质子供体: 1
• Log P: 2.64
• LOG S: -2.86
• 极化表面积: 32.7 Å^2
• 可自由旋转的化学键: 6