1-methyl-4-{[(2R,5S)-5-{[4-(trifluoromethoxy)phenyl]methyl}oxolan-2-yl]methyl}piperazine

• ChemBase编号: 415037
• 分子式: C18H25F3N2O2
• 平均质量: 358.3985096
• 单一同位素质量: 358.18681271
• SMILES: C(Oc1ccc(C[C@H]2O[C@@H](CN3CCN(CC3)C)CC2)cc1)(F)(F)F
• Canonical SMILES: CN1CCN(CC1)C[C@H]1CC[C@H](O1)Cc1ccc(cc1)OC(F)(F)F
• InChI: InChI=1S/C18H25F3N2O2/c1-22-8-10-23(11-9-22)13-17-7-6-16(24-17)12-14-2-4-15(5-3-14)25-18(19,20)21/h2-5,16-17H,6-13H2,1H3/t16-,17+/m0/s1
• InChIKey: LGFPTNCGTGEFQA-DLBZAZTESA-N

名称和登记号

名称

• IUPAC标准名: 1-methyl-4-{[(2R,5S)-5-{[4-(trifluoromethoxy)phenyl]methyl}oxolan-2-yl]methyl}piperazine
• IUPAC传统名: 1-methyl-4-{[(2R,5S)-5-{[4-(trifluoromethoxy)phenyl]methyl}oxolan-2-yl]methyl}piperazine
• 别名: 1-methyl-4-({(2R*,5S*)-5-[4-(trifluoromethoxy)benzyl]tetrahydrofuran-2-yl}methyl)piperazine

理论计算性质

JChem

• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): 1.1771221
• LogD (pH = 7.4): 2.9440255
• Log P: 3.959891
• 摩尔折射率: 86.401 cm^3
• 极化性: 34.523026 Å^3
• 极化表面积: 24.94 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: 4
• 质子供体: 0
• Log P: 2.38
• LOG S: -2.84
• 极化表面积: 24.94 Å^2
• 可自由旋转的化学键: 5