(3-phenylprop-2-yn-1-yl)(propyl){[6-(trifluoromethyl)pyridin-3-yl]methyl}amine

• ChemBase编号: 845834
• 分子式: C19H19F3N2
• 平均质量: 332.3627696
• 单一同位素质量: 332.15003328
• SMILES: C(c1ncc(CN(CC#Cc2ccccc2)CCC)cc1)(F)(F)F
• Canonical SMILES: CCCN(Cc1ccc(nc1)C(F)(F)F)CC#Cc1ccccc1
• InChI: InChI=1S/C19H19F3N2/c1-2-12-24(13-6-9-16-7-4-3-5-8-16)15-17-10-11-18(23-14-17)19(20,21)22/h3-5,7-8,10-11,14H,2,12-13,15H2,1H3
• InChIKey: VMQIPLQTITYRJM-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: (3-phenylprop-2-yn-1-yl)(propyl){[6-(trifluoromethyl)pyridin-3-yl]methyl}amine
• IUPAC传统名: (3-phenylprop-2-yn-1-yl)(propyl){[6-(trifluoromethyl)pyridin-3-yl]methyl}amine
• 别名: (3-phenylprop-2-yn-1-yl)propyl{[6-(trifluoromethyl)pyridin-3-yl]methyl}amine

理论计算性质

JChem

• 里宾斯基五规则: false
• 质子受体: 2
• 质子供体: 0
• LogD (pH = 5.5): 2.9513702
• LogD (pH = 7.4): 4.625827
• Log P: 5.0383162
• 摩尔折射率: 87.5626 cm^3
• 极化性: 33.267933 Å^3
• 极化表面积: 16.13 Å^2
• 可自由旋转的化学键: 8

Provided by Chembridge

• 质子受体: 2
• 质子供体: 0
• Log P: 4.29
• LOG S: -4.28
• 极化表面积: 16.13 Å^2
• 可自由旋转的化学键: 7