2-[(pyridin-3-ylmethyl)({[6-(trifluoromethyl)pyridin-3-yl]methyl})amino]butan-1-ol

• ChemBase编号: 440014
• 分子式: C17H20F3N3O
• 平均质量: 339.3554096
• 单一同位素质量: 339.15584694
• SMILES: C(c1ncc(CN(Cc2cnccc2)C(CO)CC)cc1)(F)(F)F
• Canonical SMILES: CCC(N(Cc1cccnc1)Cc1ccc(nc1)C(F)(F)F)CO
• InChI: InChI=1S/C17H20F3N3O/c1-2-15(12-24)23(10-13-4-3-7-21-8-13)11-14-5-6-16(22-9-14)17(18,19)20/h3-9,15,24H,2,10-12H2,1H3
• InChIKey: YPFWEIRFBPWYPR-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-[(pyridin-3-ylmethyl)({[6-(trifluoromethyl)pyridin-3-yl]methyl})amino]butan-1-ol
• IUPAC传统名: 2-[(pyridin-3-ylmethyl)({[6-(trifluoromethyl)pyridin-3-yl]methyl})amino]butan-1-ol
• 别名: 2-((pyridin-3-ylmethyl){[6-(trifluoromethyl)pyridin-3-yl]methyl}amino)butan-1-ol

理论计算性质

JChem

• Acid pKa: 15.11193
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 0.437886
• LogD (pH = 7.4): 2.1693237
• Log P: 2.716465
• 摩尔折射率: 85.7363 cm^3
• 极化性: 32.34121 Å^3
• 极化表面积: 49.25 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: 4
• 质子供体: 1
• Log P: 2.05
• LOG S: -1.12
• 极化表面积: 49.25 Å^2
• 可自由旋转的化学键: 7