2-{[1-(pyrrolidin-1-yl)hex-5-en-2-yl]oxy}-5-(trifluoromethyl)pyridine

• ChemBase编号: 492638
• 分子式: C16H21F3N2O
• 平均质量: 314.3459496
• 单一同位素质量: 314.16059796
• SMILES: C(c1cnc(OC(CN2CCCC2)CCC=C)cc1)(F)(F)F
• Canonical SMILES: C=CCCC(Oc1ccc(cn1)C(F)(F)F)CN1CCCC1
• InChI: InChI=1S/C16H21F3N2O/c1-2-3-6-14(12-21-9-4-5-10-21)22-15-8-7-13(11-20-15)16(17,18)19/h2,7-8,11,14H,1,3-6,9-10,12H2
• InChIKey: XJPKJGOVXXZDEM-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• 质子受体: 3
• 质子供体: 0
• LogD (pH = 5.5): 0.7747604
• LogD (pH = 7.4): 2.3233047
• Log P: 4.018897
• 摩尔折射率: 80.4005 cm^3
• 极化性: 30.1007 Å^3
• 极化表面积: 25.36 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: 3
• 质子供体: 0
• Log P: 5.01
• LOG S: -4.76
• 极化表面积: 25.36 Å^2
• 可自由旋转的化学键: 8