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

• ChemBase编号: 513477
• 分子式: C16H20F3N5O
• 平均质量: 355.3581096
• 单一同位素质量: 355.16199495
• SMILES: n1nc(cn1CC1CCN(Cc2cnc(C(F)(F)F)cc2)CC1)CO
• Canonical SMILES: OCc1nnn(c1)CC1CCN(CC1)Cc1ccc(nc1)C(F)(F)F
• InChI: InChI=1S/C16H20F3N5O/c17-16(18,19)15-2-1-13(7-20-15)8-23-5-3-12(4-6-23)9-24-10-14(11-25)21-22-24/h1-2,7,10,12,25H,3-6,8-9,11H2
• InChIKey: ZFHKLSXETGNLDT-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)methyl]-1H-1,2,3-triazol-4-yl}methanol
• IUPAC传统名: {1-[(1-{[6-(trifluoromethyl)pyridin-3-yl]methyl}piperidin-4-yl)methyl]-1,2,3-triazol-4-yl}methanol
• 别名: {1-[(1-{[6-(trifluoromethyl)-3-pyridinyl]methyl}-4-piperidinyl)methyl]-1H-1,2,3-triazol-4-yl}methanol

理论计算性质

JChem

• Acid pKa: 13.904899
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): -1.0167917
• LogD (pH = 7.4): 0.7570504
• Log P: 1.5922586
• 摩尔折射率: 97.9386 cm^3
• 极化性: 32.17954 Å^3
• 极化表面积: 67.07 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: 0.43
• LOG S: -1.15
• 极化表面积: 67.07 Å^2
• 可自由旋转的化学键: 6