4-{2-[2-(trifluoromethyl)phenyl]pyridine-4-carbonyl}morpholine

• ChemBase编号: 390222
• 分子式: C17H15F3N2O2
• 平均质量: 336.3084096
• 单一同位素质量: 336.10856239
• SMILES: C(c1c(c2cc(C(=O)N3CCOCC3)ccn2)cccc1)(F)(F)F
• Canonical SMILES: O=C(c1ccnc(c1)c1ccccc1C(F)(F)F)N1CCOCC1
• InChI: InChI=1S/C17H15F3N2O2/c18-17(19,20)14-4-2-1-3-13(14)15-11-12(5-6-21-15)16(23)22-7-9-24-10-8-22/h1-6,11H,7-10H2
• InChIKey: DDGHVAPOKBJFRV-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 4-{2-[2-(trifluoromethyl)phenyl]pyridine-4-carbonyl}morpholine
• IUPAC传统名: 4-{2-[2-(trifluoromethyl)phenyl]pyridine-4-carbonyl}morpholine
• 别名: 4-{2-[2-(trifluoromethyl)phenyl]isonicotinoyl}morpholine

理论计算性质

JChem

• 质子受体: 3
• 质子供体: 0
• LogD (pH = 5.5): 2.7458174
• LogD (pH = 7.4): 2.7459874
• Log P: 2.7459896
• 摩尔折射率: 82.5853 cm^3
• 极化性: 31.567577 Å^3
• 极化表面积: 42.43 Å^2
• 可自由旋转的化学键: 3
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 3
• 质子供体: 0
• Log P: 1.51
• LOG S: -2.94
• 极化表面积: 42.43 Å^2
• 可自由旋转的化学键: 3