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

• ChemBase编号: 533179
• 分子式: C16H20F3N5O
• 平均质量: 355.3581096
• 单一同位素质量: 355.16199495
• SMILES: n1nc(cn1CC1CN(c2cc(C(F)(F)F)ccn2)CCC1)CCO
• Canonical SMILES: OCCc1nnn(c1)CC1CCCN(C1)c1nccc(c1)C(F)(F)F
• InChI: InChI=1S/C16H20F3N5O/c17-16(18,19)13-3-5-20-15(8-13)23-6-1-2-12(9-23)10-24-11-14(4-7-25)21-22-24/h3,5,8,11-12,25H,1-2,4,6-7,9-10H2
• InChIKey: SHIZXYCDQKLTEJ-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 15.524849
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): 1.5934643
• LogD (pH = 7.4): 2.2250116
• Log P: 2.2460823
• 摩尔折射率: 99.1106 cm^3
• 极化性: 31.759148 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: 4
• 质子供体: 1
• Log P: 1.31
• LOG S: -2.91
• 极化表面积: 67.07 Å^2
• 可自由旋转的化学键: 5