2-[2-(trifluoromethyl)morpholin-4-yl]-5,6,7,8-tetrahydroquinoline-3-carbonitrile

• ChemBase编号: 749602
• 分子式: C15H16F3N3O
• 平均质量: 311.3022496
• 单一同位素质量: 311.12454681
• SMILES: c1(nc2c(cc1C#N)CCCC2)N1CC(C(F)(F)F)OCC1
• Canonical SMILES: N#Cc1cc2CCCCc2nc1N1CCOC(C1)C(F)(F)F
• InChI: InChI=1S/C15H16F3N3O/c16-15(17,18)13-9-21(5-6-22-13)14-11(8-19)7-10-3-1-2-4-12(10)20-14/h7,13H,1-6,9H2
• InChIKey: PFFJNGPTTJAUKD-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-[2-(trifluoromethyl)morpholin-4-yl]-5,6,7,8-tetrahydroquinoline-3-carbonitrile
• IUPAC传统名: 2-[2-(trifluoromethyl)morpholin-4-yl]-5,6,7,8-tetrahydroquinoline-3-carbonitrile
• 别名: 2-[2-(trifluoromethyl)morpholin-4-yl]-5,6,7,8-tetrahydroquinoline-3-carbonitrile

理论计算性质

JChem

• 摩尔折射率: 75.618 cm^3
• 极化性: 27.414164 Å^3
• 极化表面积: 49.15 Å^2
• 可自由旋转的化学键: 2
• 里宾斯基五规则: true
• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): 3.4312644
• LogD (pH = 7.4): 3.436635
• Log P: 3.436704

Provided by Chembridge

• 极化表面积: 49.15 Å^2
• 可自由旋转的化学键: 2
• 质子受体: 3
• 质子供体: 0
• Log P: 2.99
• LOG S: -4.29