2-[4-(1-ethyl-1H-imidazol-2-yl)piperidin-1-yl]-5-(trifluoromethyl)pyridine

• ChemBase编号: 366458
• 分子式: C16H19F3N4
• 平均质量: 324.3440696
• 单一同位素质量: 324.15618129
• SMILES: c1(n(ccn1)CC)C1CCN(c2ncc(C(F)(F)F)cc2)CC1
• Canonical SMILES: CCn1ccnc1C1CCN(CC1)c1ccc(cn1)C(F)(F)F
• InChI: InChI=1S/C16H19F3N4/c1-2-22-10-7-20-15(22)12-5-8-23(9-6-12)14-4-3-13(11-21-14)16(17,18)19/h3-4,7,10-12H,2,5-6,8-9H2,1H3
• InChIKey: QHEROKHZRPEHLL-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-[4-(1-ethyl-1H-imidazol-2-yl)piperidin-1-yl]-5-(trifluoromethyl)pyridine
• IUPAC传统名: 2-[4-(1-ethylimidazol-2-yl)piperidin-1-yl]-5-(trifluoromethyl)pyridine
• 别名: 2-[4-(1-ethyl-1H-imidazol-2-yl)-1-piperidinyl]-5-(trifluoromethyl)pyridine

理论计算性质

JChem

• 质子受体: 3
• 质子供体: 0
• LogD (pH = 5.5): 2.041773
• LogD (pH = 7.4): 3.0495858
• Log P: 3.190704
• 摩尔折射率: 83.4539 cm^3
• 极化性: 30.059832 Å^3
• 极化表面积: 33.95 Å^2
• 可自由旋转的化学键: 4
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 2
• 质子供体: 0
• Log P: 3.17
• LOG S: -4.27
• 极化表面积: 33.95 Å^2
• 可自由旋转的化学键: 4