methyl[1-(pyridin-3-yl)propyl]{[6-(trifluoromethyl)pyridin-3-yl]methyl}amine

• ChemBase编号: 579987
• 分子式: C16H18F3N3
• 平均质量: 309.3294296
• 单一同位素质量: 309.14528225
• SMILES: C(c1ncc(CN(C(c2cnccc2)CC)C)cc1)(F)(F)F
• Canonical SMILES: CCC(c1cccnc1)N(Cc1ccc(nc1)C(F)(F)F)C
• InChI: InChI=1S/C16H18F3N3/c1-3-14(13-5-4-8-20-10-13)22(2)11-12-6-7-15(21-9-12)16(17,18)19/h4-10,14H,3,11H2,1-2H3
• InChIKey: MSCNVCFSCAQEPF-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: methyl[1-(pyridin-3-yl)propyl]{[6-(trifluoromethyl)pyridin-3-yl]methyl}amine
• IUPAC传统名: methyl[1-(pyridin-3-yl)propyl]{[6-(trifluoromethyl)pyridin-3-yl]methyl}amine
• 别名: N-methyl-1-pyridin-3-yl-N-{[6-(trifluoromethyl)pyridin-3-yl]methyl}propan-1-amine

理论计算性质

JChem

• 质子受体: 3
• 质子供体: 0
• LogD (pH = 5.5): 0.9754471
• LogD (pH = 7.4): 2.7353284
• Log P: 3.406567
• 摩尔折射率: 79.444 cm^3
• 极化性: 29.84096 Å^3
• 极化表面积: 29.02 Å^2
• 可自由旋转的化学键: 6
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 3
• 质子供体: 0
• Log P: 2.62
• LOG S: -1.38
• 极化表面积: 29.02 Å^2
• 可自由旋转的化学键: 5