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

• ChemBase编号: 742726
• 分子式: C17H19F3N2S
• 平均质量: 340.4063696
• 单一同位素质量: 340.12210428
• SMILES: C(c1ncc(CN(CCCSc2ccccc2)C)cc1)(F)(F)F
• Canonical SMILES: CN(Cc1ccc(nc1)C(F)(F)F)CCCSc1ccccc1
• InChI: InChI=1S/C17H19F3N2S/c1-22(10-5-11-23-15-6-3-2-4-7-15)13-14-8-9-16(21-12-14)17(18,19)20/h2-4,6-9,12H,5,10-11,13H2,1H3
• InChIKey: GXJSUVHDLHESJT-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• 质子受体: 2
• 质子供体: 0
• LogD (pH = 5.5): 1.5689929
• LogD (pH = 7.4): 3.335625
• Log P: 4.346789
• 摩尔折射率: 89.808 cm^3
• 极化性: 33.74874 Å^3
• 极化表面积: 16.13 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: 0
• Log P: 4.43
• LOG S: -4.46
• 极化表面积: 16.13 Å^2
• 可自由旋转的化学键: 7