4-{6-[4-fluoro-2-(trifluoromethyl)phenyl]pyridine-3-carbonyl}morpholine

• ChemBase编号: 853212
• 分子式: C17H14F4N2O2
• 平均质量: 354.2988728
• 单一同位素质量: 354.09914058
• SMILES: c1(C(F)(F)F)c(c2ncc(C(=O)N3CCOCC3)cc2)ccc(c1)F
• Canonical SMILES: Fc1ccc(c(c1)C(F)(F)F)c1ccc(cn1)C(=O)N1CCOCC1
• InChI: InChI=1S/C17H14F4N2O2/c18-12-2-3-13(14(9-12)17(19,20)21)15-4-1-11(10-22-15)16(24)23-5-7-25-8-6-23/h1-4,9-10H,5-8H2
• InChIKey: CMJHWPZQJDQDRK-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 4-{6-[4-fluoro-2-(trifluoromethyl)phenyl]pyridine-3-carbonyl}morpholine
• IUPAC传统名: 4-{6-[4-fluoro-2-(trifluoromethyl)phenyl]pyridine-3-carbonyl}morpholine
• 别名: 4-({6-[4-fluoro-2-(trifluoromethyl)phenyl]pyridin-3-yl}carbonyl)morpholine

理论计算性质

JChem

• 质子受体: 3
• 质子供体: 0
• LogD (pH = 5.5): 2.8883305
• LogD (pH = 7.4): 2.888687
• Log P: 2.8886914
• 摩尔折射率: 82.8017 cm^3
• 极化性: 31.357536 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: 1.27
• LOG S: -2.87
• 极化表面积: 42.43 Å^2
• 可自由旋转的化学键: 3