4-(2-{[4-(trifluoromethyl)pyridin-2-yl]oxy}hex-5-en-1-yl)morpholine

• ChemBase编号: 436717
• 分子式: C16H21F3N2O2
• 平均质量: 330.3453496
• 单一同位素质量: 330.15551258
• SMILES: C(c1cc(ncc1)OC(CN1CCOCC1)CCC=C)(F)(F)F
• Canonical SMILES: C=CCCC(Oc1nccc(c1)C(F)(F)F)CN1CCOCC1
• InChI: InChI=1S/C16H21F3N2O2/c1-2-3-4-14(12-21-7-9-22-10-8-21)23-15-11-13(5-6-20-15)16(17,18)19/h2,5-6,11,14H,1,3-4,7-10,12H2
• InChIKey: QISXMOUUOPKQIV-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 4-(2-{[4-(trifluoromethyl)pyridin-2-yl]oxy}hex-5-en-1-yl)morpholine
• IUPAC传统名: 4-(2-{[4-(trifluoromethyl)pyridin-2-yl]oxy}hex-5-en-1-yl)morpholine
• 别名: 4-(2-{[4-(trifluoromethyl)pyridin-2-yl]oxy}hex-5-en-1-yl)morpholine

理论计算性质

JChem

• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): 2.10196
• LogD (pH = 7.4): 3.302676
• Log P: 3.394599
• 摩尔折射率: 81.934 cm^3
• 极化性: 30.850365 Å^3
• 极化表面积: 34.59 Å^2
• 可自由旋转的化学键: 8
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 0
• Log P: 3.31
• LOG S: -3.43
• 极化表面积: 34.59 Å^2
• 可自由旋转的化学键: 8