4-(2-{1-[4-(trifluoromethyl)benzoyl]piperidin-2-yl}ethyl)morpholine

• ChemBase编号: 827639
• 分子式: C19H25F3N2O2
• 平均质量: 370.4092096
• 单一同位素质量: 370.18681271
• SMILES: N1(C(=O)c2ccc(C(F)(F)F)cc2)C(CCN2CCOCC2)CCCC1
• Canonical SMILES: O=C(N1CCCCC1CCN1CCOCC1)c1ccc(cc1)C(F)(F)F
• InChI: InChI=1S/C19H25F3N2O2/c20-19(21,22)16-6-4-15(5-7-16)18(25)24-9-2-1-3-17(24)8-10-23-11-13-26-14-12-23/h4-7,17H,1-3,8-14H2
• InChIKey: JGETYJVCYMNMAA-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 4-(2-{1-[4-(trifluoromethyl)benzoyl]piperidin-2-yl}ethyl)morpholine
• IUPAC传统名: 4-(2-{1-[4-(trifluoromethyl)benzoyl]piperidin-2-yl}ethyl)morpholine
• 别名: 4-(2-{1-[4-(trifluoromethyl)benzoyl]-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): 1.3239151
• LogD (pH = 7.4): 2.7463782
• Log P: 2.9193237
• 摩尔折射率: 94.6747 cm^3
• 极化性: 35.24157 Å^3
• 极化表面积: 32.78 Å^2
• 可自由旋转的化学键: 5
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 3
• 质子供体: 0
• Log P: 2.11
• LOG S: -3.7
• 极化表面积: 32.78 Å^2
• 可自由旋转的化学键: 5