[1-(1-{[6-(trifluoromethyl)pyridin-3-yl]methyl}piperidin-4-yl)-1H-1,2,3-triazol-4-yl]methanamine

• ChemBase编号: 608277
• 分子式: C15H19F3N6
• 平均质量: 340.3467696
• 单一同位素质量: 340.1623293
• SMILES: n1n(cc(n1)CN)C1CCN(Cc2cnc(C(F)(F)F)cc2)CC1
• Canonical SMILES: NCc1nnn(c1)C1CCN(CC1)Cc1ccc(nc1)C(F)(F)F
• InChI: InChI=1S/C15H19F3N6/c16-15(17,18)14-2-1-11(8-20-14)9-23-5-3-13(4-6-23)24-10-12(7-19)21-22-24/h1-2,8,10,13H,3-7,9,19H2
• InChIKey: ZQPYRKKXWYVIFV-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: [1-(1-{[6-(trifluoromethyl)pyridin-3-yl]methyl}piperidin-4-yl)-1H-1,2,3-triazol-4-yl]methanamine
• IUPAC传统名: [1-(1-{[6-(trifluoromethyl)pyridin-3-yl]methyl}piperidin-4-yl)-1,2,3-triazol-4-yl]methanamine
• 别名: 1-[1-(1-{[6-(trifluoromethyl)-3-pyridinyl]methyl}-4-piperidinyl)-1H-1,2,3-triazol-4-yl]methanamine

理论计算性质

JChem

• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): -3.870425
• LogD (pH = 7.4): -0.46220887
• Log P: 1.024776
• 摩尔折射率: 94.7781 cm^3
• 极化性: 31.198267 Å^3
• 极化表面积: 72.86 Å^2
• 可自由旋转的化学键: 5
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 1
• Log P: -0.2
• LOG S: -1.81
• 极化表面积: 72.86 Å^2
• 可自由旋转的化学键: 5