[2-(dimethylamino)ethyl](methyl)(2-{[6-(trifluoromethyl)pyridin-2-yl]oxy}hex-5-en-1-yl)amine

• ChemBase编号: 840005
• 分子式: C17H26F3N3O
• 平均质量: 345.4030496
• 单一同位素质量: 345.20279713
• SMILES: C(c1nc(OC(CN(CCN(C)C)C)CCC=C)ccc1)(F)(F)F
• Canonical SMILES: C=CCCC(Oc1cccc(n1)C(F)(F)F)CN(CCN(C)C)C
• InChI: InChI=1S/C17H26F3N3O/c1-5-6-8-14(13-23(4)12-11-22(2)3)24-16-10-7-9-15(21-16)17(18,19)20/h5,7,9-10,14H,1,6,8,11-13H2,2-4H3
• InChIKey: ANDNNLIYWOYAJZ-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: [2-(dimethylamino)ethyl](methyl)(2-{[6-(trifluoromethyl)pyridin-2-yl]oxy}hex-5-en-1-yl)amine
• IUPAC传统名: [2-(dimethylamino)ethyl](methyl)(2-{[6-(trifluoromethyl)pyridin-2-yl]oxy}hex-5-en-1-yl)amine
• 别名: N,N,N'-trimethyl-N'-(2-{[6-(trifluoromethyl)pyridin-2-yl]oxy}hex-5-en-1-yl)ethane-1,2-diamine

理论计算性质

JChem

• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): 0.51603544
• LogD (pH = 7.4): 2.113772
• Log P: 4.0175943
• 摩尔折射率: 90.5066 cm^3
• 极化性: 34.167408 Å^3
• 极化表面积: 28.6 Å^2
• 可自由旋转的化学键: 11
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 0
• Log P: 4.46
• LOG S: -4.52
• 极化表面积: 28.6 Å^2
• 可自由旋转的化学键: 11