4-({2-[2-(piperidin-1-yl)ethoxy]phenyl}methyl)-2-(trifluoromethyl)morpholine

• ChemBase编号: 824744
• 分子式: C19H27F3N2O2
• 平均质量: 372.4250896
• 单一同位素质量: 372.20246277
• SMILES: C(C1CN(Cc2c(OCCN3CCCCC3)cccc2)CCO1)(F)(F)F
• Canonical SMILES: FC(C1OCCN(C1)Cc1ccccc1OCCN1CCCCC1)(F)F
• InChI: InChI=1S/C19H27F3N2O2/c20-19(21,22)18-15-24(11-13-26-18)14-16-6-2-3-7-17(16)25-12-10-23-8-4-1-5-9-23/h2-3,6-7,18H,1,4-5,8-15H2
• InChIKey: HGUMLUYITNQSGM-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 4-({2-[2-(piperidin-1-yl)ethoxy]phenyl}methyl)-2-(trifluoromethyl)morpholine
• IUPAC传统名: 4-({2-[2-(piperidin-1-yl)ethoxy]phenyl}methyl)-2-(trifluoromethyl)morpholine
• 别名: 4-[2-(2-piperidin-1-ylethoxy)benzyl]-2-(trifluoromethyl)morpholine

理论计算性质

JChem

• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): 0.101523526
• LogD (pH = 7.4): 2.0672212
• Log P: 3.422345
• 摩尔折射率: 95.4198 cm^3
• 极化性: 36.41693 Å^3
• 极化表面积: 24.94 Å^2
• 可自由旋转的化学键: 7
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 0
• Log P: 3.21
• LOG S: -3.65
• 极化表面积: 24.94 Å^2
• 可自由旋转的化学键: 7