(butan-2-yl)({2-[3-(trifluoromethyl)phenoxy]pyridin-3-yl}methyl)amine

• ChemBase编号: 647031
• 分子式: C17H19F3N2O
• 平均质量: 324.3407696
• 单一同位素质量: 324.1449479
• SMILES: C(c1cc(Oc2c(CNC(CC)C)cccn2)ccc1)(F)(F)F
• Canonical SMILES: CCC(NCc1cccnc1Oc1cccc(c1)C(F)(F)F)C
• InChI: InChI=1S/C17H19F3N2O/c1-3-12(2)22-11-13-6-5-9-21-16(13)23-15-8-4-7-14(10-15)17(18,19)20/h4-10,12,22H,3,11H2,1-2H3
• InChIKey: JIXJFMCKAURHIU-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: (butan-2-yl)({2-[3-(trifluoromethyl)phenoxy]pyridin-3-yl}methyl)amine
• IUPAC传统名: sec-butyl({2-[3-(trifluoromethyl)phenoxy]pyridin-3-yl}methyl)amine
• 别名: N-({2-[3-(trifluoromethyl)phenoxy]pyridin-3-yl}methyl)butan-2-amine

理论计算性质

JChem

• 质子受体: 2
• 质子供体: 1
• LogD (pH = 5.5): 1.4807624
• LogD (pH = 7.4): 2.8288944
• Log P: 4.582421
• 摩尔折射率: 83.3685 cm^3
• 极化性: 31.471388 Å^3
• 极化表面积: 34.15 Å^2
• 可自由旋转的化学键: 7
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 3
• 质子供体: 1
• Log P: 3.09
• LOG S: -3.2
• 极化表面积: 34.15 Å^2
• 可自由旋转的化学键: 6