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

• ChemBase编号: 541884
• 分子式: C19H26F4N2O
• 平均质量: 374.4161528
• 单一同位素质量: 374.19812634
• SMILES: C(c1cc(c(CN2C(CCN3CCOCC3)CCCC2)cc1)F)(F)(F)F
• Canonical SMILES: Fc1cc(ccc1CN1CCCCC1CCN1CCOCC1)C(F)(F)F
• InChI: InChI=1S/C19H26F4N2O/c20-18-13-16(19(21,22)23)5-4-15(18)14-25-7-2-1-3-17(25)6-8-24-9-11-26-12-10-24/h4-5,13,17H,1-3,6-12,14H2
• InChIKey: XNHFWTRSOLLIDQ-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• 质子受体: 3
• 质子供体: 0
• LogD (pH = 5.5): 0.12976511
• LogD (pH = 7.4): 2.442212
• Log P: 3.70543
• 摩尔折射率: 94.562 cm^3
• 极化性: 35.438103 Å^3
• 极化表面积: 15.71 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: 3
• 质子供体: 0
• Log P: 2.92
• LOG S: -3.42
• 极化表面积: 15.71 Å^2
• 可自由旋转的化学键: 6