1-(5-methoxy-2-{[(2,2,2-trifluoroethyl)amino]methyl}phenoxy)-3-(4-methylpiperazin-1-yl)propan-2-ol

• ChemBase编号: 672381
• 分子式: C18H28F3N3O3
• 平均质量: 391.4284296
• 单一同位素质量: 391.20827643
• SMILES: C(F)(F)(F)CNCc1c(cc(cc1)OC)OCC(CN1CCN(CC1)C)O
• Canonical SMILES: COc1ccc(c(c1)OCC(CN1CCN(CC1)C)O)CNCC(F)(F)F
• InChI: InChI=1S/C18H28F3N3O3/c1-23-5-7-24(8-6-23)11-15(25)12-27-17-9-16(26-2)4-3-14(17)10-22-13-18(19,20)21/h3-4,9,15,22,25H,5-8,10-13H2,1-2H3
• InChIKey: XIFBXHZKXNARII-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-(5-methoxy-2-{[(2,2,2-trifluoroethyl)amino]methyl}phenoxy)-3-(4-methylpiperazin-1-yl)propan-2-ol
• IUPAC传统名: 1-(5-methoxy-2-{[(2,2,2-trifluoroethyl)amino]methyl}phenoxy)-3-(4-methylpiperazin-1-yl)propan-2-ol
• 别名: 1-(5-methoxy-2-{[(2,2,2-trifluoroethyl)amino]methyl}phenoxy)-3-(4-methyl-1-piperazinyl)-2-propanol

理论计算性质

JChem

• Acid pKa: 14.078901
• 质子受体: 6
• 质子供体: 2
• LogD (pH = 5.5): -1.1949598
• LogD (pH = 7.4): 0.5999361
• Log P: 1.4067775
• 摩尔折射率: 97.7142 cm^3
• 极化性: 37.4903 Å^3
• 极化表面积: 57.2 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: 6
• 质子供体: 2
• Log P: 1.14
• LOG S: -0.95
• 极化表面积: 57.2 Å^2
• 可自由旋转的化学键: 6