4-[6-(3,4,5-trifluorophenyl)pyridine-3-carbonyl]morpholine

• ChemBase编号: 499895
• 分子式: C16H13F3N2O2
• 平均质量: 322.2818296
• 单一同位素质量: 322.09291233
• SMILES: C(=O)(c1cnc(c2cc(c(c(c2)F)F)F)cc1)N1CCOCC1
• Canonical SMILES: O=C(c1ccc(nc1)c1cc(F)c(c(c1)F)F)N1CCOCC1
• InChI: InChI=1S/C16H13F3N2O2/c17-12-7-11(8-13(18)15(12)19)14-2-1-10(9-20-14)16(22)21-3-5-23-6-4-21/h1-2,7-9H,3-6H2
• InChIKey: JYAAMHBXQZBQRD-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 4-[6-(3,4,5-trifluorophenyl)pyridine-3-carbonyl]morpholine
• IUPAC传统名: 4-[6-(3,4,5-trifluorophenyl)pyridine-3-carbonyl]morpholine
• 别名: 4-{[6-(3,4,5-trifluorophenyl)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): 2.2953556
• LogD (pH = 7.4): 2.2962356
• Log P: 2.2962468
• 摩尔折射率: 77.2608 cm^3
• 极化性: 29.653034 Å^3
• 极化表面积: 42.43 Å^2
• 可自由旋转的化学键: 2
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 3
• 质子供体: 0
• Log P: 0.36
• LOG S: -1.86
• 极化表面积: 42.43 Å^2
• 可自由旋转的化学键: 2