4-[1-(2H-1,3-benzodioxol-5-yl)piperidin-4-yl]-2-(trifluoromethyl)morpholine

• ChemBase编号: 680943
• 分子式: C17H21F3N2O3
• 平均质量: 358.3554496
• 单一同位素质量: 358.1504272
• SMILES: C(C1CN(C2CCN(c3cc4c(OCO4)cc3)CC2)CCO1)(F)(F)F
• Canonical SMILES: FC(C1OCCN(C1)C1CCN(CC1)c1ccc2c(c1)OCO2)(F)F
• InChI: InChI=1S/C17H21F3N2O3/c18-17(19,20)16-10-22(7-8-23-16)12-3-5-21(6-4-12)13-1-2-14-15(9-13)25-11-24-14/h1-2,9,12,16H,3-8,10-11H2
• InChIKey: PYLCCQUEJPZUJS-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 4-[1-(2H-1,3-benzodioxol-5-yl)piperidin-4-yl]-2-(trifluoromethyl)morpholine
• IUPAC传统名: 4-[1-(2H-1,3-benzodioxol-5-yl)piperidin-4-yl]-2-(trifluoromethyl)morpholine
• 别名: 4-[1-(1,3-benzodioxol-5-yl)piperidin-4-yl]-2-(trifluoromethyl)morpholine

理论计算性质

JChem

• 质子受体: 5
• 质子供体: 0
• LogD (pH = 5.5): 1.3677654
• LogD (pH = 7.4): 2.459809
• Log P: 2.527692
• 摩尔折射率: 85.8994 cm^3
• 极化性: 32.451862 Å^3
• 极化表面积: 34.17 Å^2
• 可自由旋转的化学键: 3
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 0
• Log P: 2.83
• LOG S: -3.22
• 极化表面积: 34.17 Å^2
• 可自由旋转的化学键: 3