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

• ChemBase编号: 416222
• 分子式: C22H27F3N2O3
• 平均质量: 424.4565896
• 单一同位素质量: 424.19737739
• SMILES: C(c1cc(CNCc2cc(OCC(CN3CCOCC3)O)ccc2)ccc1)(F)(F)F
• Canonical SMILES: OC(CN1CCOCC1)COc1cccc(c1)CNCc1cccc(c1)C(F)(F)F
• InChI: InChI=1S/C22H27F3N2O3/c23-22(24,25)19-5-1-3-17(11-19)13-26-14-18-4-2-6-21(12-18)30-16-20(28)15-27-7-9-29-10-8-27/h1-6,11-12,20,26,28H,7-10,13-16H2
• InChIKey: NGJXBHQQOGWZDN-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 14.078803
• 质子受体: 5
• 质子供体: 2
• LogD (pH = 5.5): -0.9661662
• LogD (pH = 7.4): 1.6795127
• Log P: 3.146054
• 摩尔折射率: 109.4116 cm^3
• 极化性: 41.79814 Å^3
• 极化表面积: 53.96 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: 5
• 质子供体: 2
• Log P: 2.73
• LOG S: -3.35
• 极化表面积: 53.96 Å^2
• 可自由旋转的化学键: 9