4-(2-methyl-4-phenylpyridine-3-carbonyl)-2-(trifluoromethyl)morpholine

• ChemBase编号: 355711
• 分子式: C18H17F3N2O2
• 平均质量: 350.3349896
• 单一同位素质量: 350.12421245
• SMILES: c1(C(=O)N2CC(C(F)(F)F)OCC2)c(c2ccccc2)ccnc1C
• Canonical SMILES: O=C(c1c(C)nccc1c1ccccc1)N1CCOC(C1)C(F)(F)F
• InChI: InChI=1S/C18H17F3N2O2/c1-12-16(14(7-8-22-12)13-5-3-2-4-6-13)17(24)23-9-10-25-15(11-23)18(19,20)21/h2-8,15H,9-11H2,1H3
• InChIKey: LVIURYQXIHIRPV-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 4-(2-methyl-4-phenylpyridine-3-carbonyl)-2-(trifluoromethyl)morpholine
• IUPAC传统名: 4-(2-methyl-4-phenylpyridine-3-carbonyl)-2-(trifluoromethyl)morpholine
• 别名: 4-[(2-methyl-4-phenylpyridin-3-yl)carbonyl]-2-(trifluoromethyl)morpholine

理论计算性质

JChem

• 质子受体: 3
• 质子供体: 0
• LogD (pH = 5.5): 2.522963
• LogD (pH = 7.4): 2.6270072
• Log P: 2.6285243
• 摩尔折射率: 86.6954 cm^3
• 极化性: 33.332287 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: 1.86
• LOG S: -3.34
• 极化表面积: 42.43 Å^2
• 可自由旋转的化学键: 3