1-(2,3,4,5-tetrahydro-1-benzoxepin-4-ylmethyl)-4-(2,2,2-trifluoroethyl)piperazine

• ChemBase编号: 364491
• 分子式: C17H23F3N2O
• 平均质量: 328.3725296
• 单一同位素质量: 328.17624803
• SMILES: C(CN1CCN(CC2Cc3c(OCC2)cccc3)CC1)(F)(F)F
• Canonical SMILES: FC(CN1CCN(CC1)CC1CCOc2c(C1)cccc2)(F)F
• InChI: InChI=1S/C17H23F3N2O/c18-17(19,20)13-22-8-6-21(7-9-22)12-14-5-10-23-16-4-2-1-3-15(16)11-14/h1-4,14H,5-13H2
• InChIKey: NXZYNPNLGVMDIY-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-(2,3,4,5-tetrahydro-1-benzoxepin-4-ylmethyl)-4-(2,2,2-trifluoroethyl)piperazine
• IUPAC传统名: 1-(2,3,4,5-tetrahydro-1-benzoxepin-4-ylmethyl)-4-(2,2,2-trifluoroethyl)piperazine
• 别名: 1-(2,3,4,5-tetrahydro-1-benzoxepin-4-ylmethyl)-4-(2,2,2-trifluoroethyl)piperazine

理论计算性质

JChem

• 质子受体: 3
• 质子供体: 0
• LogD (pH = 5.5): 0.72863954
• LogD (pH = 7.4): 2.491375
• Log P: 3.183857
• 摩尔折射率: 84.6601 cm^3
• 极化性: 31.954844 Å^3
• 极化表面积: 15.71 Å^2
• 可自由旋转的化学键: 4
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 3
• 质子供体: 0
• Log P: 3.46
• LOG S: -3.54
• 极化表面积: 15.71 Å^2
• 可自由旋转的化学键: 4