4-[1-(2-methoxyphenyl)piperidin-4-yl]-2-(trifluoromethyl)morpholine

• ChemBase编号: 687683
• 分子式: C17H23F3N2O2
• 平均质量: 344.3719296
• 单一同位素质量: 344.17116265
• SMILES: C(C1CN(C2CCN(c3c(OC)cccc3)CC2)CCO1)(F)(F)F
• Canonical SMILES: COc1ccccc1N1CCC(CC1)N1CCOC(C1)C(F)(F)F
• InChI: InChI=1S/C17H23F3N2O2/c1-23-15-5-3-2-4-14(15)21-8-6-13(7-9-21)22-10-11-24-16(12-22)17(18,19)20/h2-5,13,16H,6-12H2,1H3
• InChIKey: JJOZIRJOHDUTQP-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 4-[1-(2-methoxyphenyl)piperidin-4-yl]-2-(trifluoromethyl)morpholine
• IUPAC传统名: 4-[1-(2-methoxyphenyl)piperidin-4-yl]-2-(trifluoromethyl)morpholine
• 别名: 4-[1-(2-methoxyphenyl)piperidin-4-yl]-2-(trifluoromethyl)morpholine

理论计算性质

JChem

• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): 1.6334392
• LogD (pH = 7.4): 2.685627
• Log P: 2.7467873
• 摩尔折射率: 86.5957 cm^3
• 极化性: 32.413555 Å^3
• 极化表面积: 24.94 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: 2.83
• LOG S: -3.12
• 极化表面积: 24.94 Å^2
• 可自由旋转的化学键: 4