[1-(1-{[2-(trifluoromethoxy)phenyl]methyl}piperidin-4-yl)-1H-1,2,3-triazol-4-yl]methanamine

• ChemBase编号: 483845
• 分子式: C16H20F3N5O
• 平均质量: 355.3581096
• 单一同位素质量: 355.16199495
• SMILES: n1n(cc(n1)CN)C1CCN(Cc2c(OC(F)(F)F)cccc2)CC1
• Canonical SMILES: NCc1nnn(c1)C1CCN(CC1)Cc1ccccc1OC(F)(F)F
• InChI: InChI=1S/C16H20F3N5O/c17-16(18,19)25-15-4-2-1-3-12(15)10-23-7-5-14(6-8-23)24-11-13(9-20)21-22-24/h1-4,11,14H,5-10,20H2
• InChIKey: IFJRNNJVKVJRKG-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: [1-(1-{[2-(trifluoromethoxy)phenyl]methyl}piperidin-4-yl)-1H-1,2,3-triazol-4-yl]methanamine
• IUPAC传统名: [1-(1-{[2-(trifluoromethoxy)phenyl]methyl}piperidin-4-yl)-1,2,3-triazol-4-yl]methanamine
• 别名: 1-(1-{1-[2-(trifluoromethoxy)benzyl]piperidin-4-yl}-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): -1.917467
• LogD (pH = 7.4): 1.2733446
• Log P: 2.409861
• 摩尔折射率: 94.4036 cm^3
• 极化性: 32.783356 Å^3
• 极化表面积: 69.2 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: 5
• 质子供体: 1
• Log P: 1.3
• LOG S: -1.89
• 极化表面积: 69.2 Å^2
• 可自由旋转的化学键: 5