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

• ChemBase编号: 736556
• 分子式: C18H17F3N2O2
• 平均质量: 350.3349896
• 单一同位素质量: 350.12421245
• SMILES: N1(C(=O)c2ccncc2)CC(OCC1)Cc1cc(C(F)(F)F)ccc1
• Canonical SMILES: O=C(c1ccncc1)N1CCOC(C1)Cc1cccc(c1)C(F)(F)F
• InChI: InChI=1S/C18H17F3N2O2/c19-18(20,21)15-3-1-2-13(10-15)11-16-12-23(8-9-25-16)17(24)14-4-6-22-7-5-14/h1-7,10,16H,8-9,11-12H2
• InChIKey: HXYCBBHAJBJAHX-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 4-(pyridine-4-carbonyl)-2-{[3-(trifluoromethyl)phenyl]methyl}morpholine
• IUPAC传统名: 4-(pyridine-4-carbonyl)-2-{[3-(trifluoromethyl)phenyl]methyl}morpholine
• 别名: 4-isonicotinoyl-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): 2.783001
• LogD (pH = 7.4): 2.7857797
• Log P: 2.7858152
• 摩尔折射率: 86.8589 cm^3
• 极化性: 32.12343 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: 2.64
• LOG S: -4.25
• 极化表面积: 42.43 Å^2
• 可自由旋转的化学键: 3