4-(2-{3-[4-(trifluoromethyl)benzoyl]piperidin-1-yl}ethyl)morpholine

• ChemBase编号: 646788
• 分子式: C19H25F3N2O2
• 平均质量: 370.4092096
• 单一同位素质量: 370.18681271
• SMILES: C(c1ccc(C(=O)C2CN(CCN3CCOCC3)CCC2)cc1)(F)(F)F
• Canonical SMILES: O=C(c1ccc(cc1)C(F)(F)F)C1CCCN(C1)CCN1CCOCC1
• InChI: InChI=1S/C19H25F3N2O2/c20-19(21,22)17-5-3-15(4-6-17)18(25)16-2-1-7-24(14-16)9-8-23-10-12-26-13-11-23/h3-6,16H,1-2,7-14H2
• InChIKey: VFYWMFPAIUAXNG-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 4-(2-{3-[4-(trifluoromethyl)benzoyl]piperidin-1-yl}ethyl)morpholine
• IUPAC传统名: 4-(2-{3-[4-(trifluoromethyl)benzoyl]piperidin-1-yl}ethyl)morpholine
• 别名: [1-(2-morpholin-4-ylethyl)piperidin-3-yl][4-(trifluoromethyl)phenyl]methanone

理论计算性质

JChem

• Log P: 2.8514192
• 摩尔折射率: 95.1004 cm^3
• 极化性: 35.792854 Å^3
• 极化表面积: 32.78 Å^2
• 可自由旋转的化学键: 6
• 里宾斯基五规则: true
• Acid pKa: 16.458948
• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): 0.13030614
• LogD (pH = 7.4): 1.9045208

Provided by Chembridge

• Log P: 2.98
• LOG S: -3.44
• 极化表面积: 32.78 Å^2
• 可自由旋转的化学键: 5
• 质子受体: 4
• 质子供体: 0