4-(2-methylpyridine-3-carbonyl)-2-{[3-(trifluoromethyl)phenyl]methyl}morpholine

• ChemBase编号: 575164
• 分子式: C19H19F3N2O2
• 平均质量: 364.3615696
• 单一同位素质量: 364.13986252
• SMILES: C(=O)(N1CC(OCC1)Cc1cc(C(F)(F)F)ccc1)c1c(nccc1)C
• Canonical SMILES: O=C(c1cccnc1C)N1CCOC(C1)Cc1cccc(c1)C(F)(F)F
• InChI: InChI=1S/C19H19F3N2O2/c1-13-17(6-3-7-23-13)18(25)24-8-9-26-16(12-24)11-14-4-2-5-15(10-14)19(20,21)22/h2-7,10,16H,8-9,11-12H2,1H3
• InChIKey: LJYCWXVWHBZNDS-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 4-(2-methylpyridine-3-carbonyl)-2-{[3-(trifluoromethyl)phenyl]methyl}morpholine
• IUPAC传统名: 4-(2-methylpyridine-3-carbonyl)-2-{[3-(trifluoromethyl)phenyl]methyl}morpholine
• 别名: 4-[(2-methyl-3-pyridinyl)carbonyl]-2-[3-(trifluoromethyl)benzyl]morpholine

理论计算性质

JChem

• 质子受体: 3
• 质子供体: 0
• LogD (pH = 5.5): 2.8727279
• LogD (pH = 7.4): 2.9165943
• Log P: 2.9171853
• 摩尔折射率: 91.4504 cm^3
• 极化性: 33.87259 Å^3
• 极化表面积: 42.43 Å^2
• 可自由旋转的化学键: 4
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 3
• 质子供体: 0
• Log P: 3.14
• LOG S: -5.1
• 极化表面积: 42.43 Å^2
• 可自由旋转的化学键: 3