N,N-diethyl-3-[({[3-(trifluoromethyl)phenyl]methyl}amino)methyl]pyridin-2-amine

• ChemBase编号: 354488
• 分子式: C18H22F3N3
• 平均质量: 337.3825896
• 单一同位素质量: 337.17658238
• SMILES: C(c1cc(CNCc2c(nccc2)N(CC)CC)ccc1)(F)(F)F
• Canonical SMILES: CCN(c1ncccc1CNCc1cccc(c1)C(F)(F)F)CC
• InChI: InChI=1S/C18H22F3N3/c1-3-24(4-2)17-15(8-6-10-23-17)13-22-12-14-7-5-9-16(11-14)18(19,20)21/h5-11,22H,3-4,12-13H2,1-2H3
• InChIKey: BQXZEPATEQKCIO-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N,N-diethyl-3-[({[3-(trifluoromethyl)phenyl]methyl}amino)methyl]pyridin-2-amine
• IUPAC传统名: N,N-diethyl-3-[({[3-(trifluoromethyl)phenyl]methyl}amino)methyl]pyridin-2-amine
• 别名: N,N-diethyl-3-({[3-(trifluoromethyl)benzyl]amino}methyl)-2-pyridinamine

理论计算性质

JChem

• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 1.6432085
• LogD (pH = 7.4): 3.405451
• Log P: 4.332361
• 摩尔折射率: 91.9747 cm^3
• 极化性: 33.681087 Å^3
• 极化表面积: 28.16 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: 2
• 质子供体: 1
• Log P: 3.83
• LOG S: -3.14
• 极化表面积: 28.16 Å^2
• 可自由旋转的化学键: 4