8-[2-(trifluoromethyl)morpholine-4-carbonyl]-1,2,3,4-tetrahydroquinoline

• ChemBase编号: 749484
• 分子式: C15H17F3N2O2
• 平均质量: 314.3028896
• 单一同位素质量: 314.12421245
• SMILES: C(=O)(c1c2NCCCc2ccc1)N1CC(C(F)(F)F)OCC1
• Canonical SMILES: O=C(c1cccc2c1NCCC2)N1CCOC(C1)C(F)(F)F
• InChI: InChI=1S/C15H17F3N2O2/c16-15(17,18)12-9-20(7-8-22-12)14(21)11-5-1-3-10-4-2-6-19-13(10)11/h1,3,5,12,19H,2,4,6-9H2
• InChIKey: KTDVFJANVKZHSZ-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 8-[2-(trifluoromethyl)morpholine-4-carbonyl]-1,2,3,4-tetrahydroquinoline
• IUPAC传统名: 8-[2-(trifluoromethyl)morpholine-4-carbonyl]-1,2,3,4-tetrahydroquinoline
• 别名: 8-{[2-(trifluoromethyl)morpholin-4-yl]carbonyl}-1,2,3,4-tetrahydroquinoline

理论计算性质

JChem

• Acid pKa: 19.34641
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 2.6734326
• LogD (pH = 7.4): 2.6748188
• Log P: 2.6748364
• 摩尔折射率: 77.229 cm^3
• 极化性: 27.571396 Å^3
• 极化表面积: 41.57 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: 2
• 质子供体: 1
• Log P: 2.19
• LOG S: -3.36
• 极化表面积: 41.57 Å^2
• 可自由旋转的化学键: 2