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

• ChemBase编号: 340187
• 分子式: C16H20F3N5O
• 平均质量: 355.3581096
• 单一同位素质量: 355.16199495
• SMILES: n1nc(cn1CC1CCN(c2nc(cc(C(F)(F)F)c2)C)CC1)CO
• Canonical SMILES: OCc1nnn(c1)CC1CCN(CC1)c1nc(C)cc(c1)C(F)(F)F
• InChI: InChI=1S/C16H20F3N5O/c1-11-6-13(16(17,18)19)7-15(20-11)23-4-2-12(3-5-23)8-24-9-14(10-25)21-22-24/h6-7,9,12,25H,2-5,8,10H2,1H3
• InChIKey: UPEGCMGGZAMRJL-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 13.904898
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): 0.798626
• LogD (pH = 7.4): 1.9842795
• Log P: 2.098883
• 摩尔折射率: 99.1015 cm^3
• 极化性: 31.756342 Å^3
• 极化表面积: 67.07 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: 4
• 质子供体: 1
• Log P: 1.81
• LOG S: -3.34
• 极化表面积: 67.07 Å^2
• 可自由旋转的化学键: 4